(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H23N3O — CID 40513190

IUPAC(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)Nc1ccccc1N2
InChIInChI=1S/C27H23N3O/c31-25-15-18(17-8-2-1-3-9-17)14-24-26(25)27(30-23-13-7-6-12-22(23)29-24)20-16-28-21-11-5-4-10-19(20)21/h1-13,16,18,27-30H,14-15H2/t18-,27+/m0/s1
InChIKeyPSUHWZLQBNTFEV-XRHLQHRESA-N
MW405.50 g/mol
LogP6.15
Rot. Bonds2

About (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40513190) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40513190
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)Nc1ccccc1N2
InChIInChI=1S/C27H23N3O/c31-25-15-18(17-8-2-1-3-9-17)14-24-26(25)27(30-23-13-7-6-12-22(23)29-24)20-16-28-21-11-5-4-10-19(20)21/h1-13,16,18,27-30H,14-15H2/t18-,27+/m0/s1
InChIKeyPSUHWZLQBNTFEV-XRHLQHRESA-N
XLogP6.15
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131443
9-(2-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062351
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093234
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039596
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
4-(1H-indol-3-yl)-2-methyl-7-phenyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 69457742
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9S)-9-phenyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038080
(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093351
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6R,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342621

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40513190) is (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)Nc1ccccc1N2.
What is the InChIKey of (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PSUHWZLQBNTFEV-XRHLQHRESA-N. The full InChI is InChI=1S/C27H23N3O/c31-25-15-18(17-8-2-1-3-9-17)14-24-26(25)27(30-23-13-7-6-12-22(23)29-24)20-16-28-21-11-5-4-10-19(20)21/h1-13,16,18,27-30H,14-15H2/t18-,27+/m0/s1.
What are the key properties of (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 405.50 g/mol, XLogP of 6.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40513190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).