[Synonyms]
Lixivaptan
Lixivaptan (USAN)
Lixivaptan [USAN:INN]
VPA985
VPA-985
D04752
168079-32-1
Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-;
[Structure]
![Lixivaptan ,Lixivaptan (USAN),Lixivaptan [USAN:INN],VPA985,VPA-985 ,D0](/file/upload/dataimg/18/172997.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,
4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
Canonical SMILES: CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
InChI: InChI=1/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24
(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,
15-16H2,1H3,(H,30,33)/f/h30H
Lixivaptan
Lixivaptan (USAN)
Lixivaptan [USAN:INN]
VPA985
VPA-985
D04752
168079-32-1
Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-;
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 473.925943 [g/mol] |
| Molecular Formula | C27H21ClFN3O2 |
| XLogP | 5.8 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 3 |
| Tautomer Count | 3 |
| Exact Mass | 473.130633 |
| MonoIsotopic Mass | 473.130633 |
| Topological Polar Surface Area | 54.3 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 753 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,
4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
Canonical SMILES: CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
InChI: InChI=1/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24
(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,
15-16H2,1H3,(H,30,33)/f/h30H
