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AG 014699 CAS NO.459868-92-9
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Keywords
- PF-01367338
- ;8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-azepino[5,4,3-cd]indol-6-one, phosphate (1:1)
- ;8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-azepino[5,4,3-cd]indol-6-one, phosphate (1:1)
Quick Details
- ProName: AG 014699
- CasNo: 459868-92-9
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Superiority
The CAS registry number of AG 014699 is 459868-92-9. The IUPAC name is 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one phosphate. In addition, the molecular formula of C19H18FN3O.H3O4P and the molecular weight is 421.3593.
Physical properties about AG 014699 are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 28.48 Å2; (7)Flash Point: 331.9 °C; (8)Enthalpy of Vaporization: 92.57 kJ/mol; (9)Boiling Point: 625.2 °C at 760 mmHg; (10)Vapour Pressure: 1.5E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)O.Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
(2)InChI: InChI=1/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
(3)InChIKey: FCCGJTKEKXUBFZ-UHFFFAOYAE
Details
The CAS registry number of AG 014699 is 459868-92-9. The IUPAC name is 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one phosphate. In addition, the molecular formula of C19H18FN3O.H3O4P and the molecular weight is 421.3593.
Physical properties about AG 014699 are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 28.48 Å2; (7)Flash Point: 331.9 °C; (8)Enthalpy of Vaporization: 92.57 kJ/mol; (9)Boiling Point: 625.2 °C at 760 mmHg; (10)Vapour Pressure: 1.5E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)O.Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
(2)InChI: InChI=1/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
(3)InChIKey: FCCGJTKEKXUBFZ-UHFFFAOYAE