(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C27H24N2O3 — CID 1335836

IUPAC(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3/c1-32-20-16-14-18(15-17-20)26-25-22(11-7-13-24(25)30)28-21-10-5-6-12-23(21)29(26)27(31)19-8-3-2-4-9-19/h2-6,8-10,12,14-17,26,28H,7,11,13H2,1H3/t26-/m0/s1
InChIKeyFQKWLLMAZVJLOE-SANMLTNESA-N
MW424.50 g/mol
LogP5.52
Rot. Bonds3

About (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1335836) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1335836
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3/c1-32-20-16-14-18(15-17-20)26-25-22(11-7-13-24(25)30)28-21-10-5-6-12-23(21)29(26)27(31)19-8-3-2-4-9-19/h2-6,8-10,12,14-17,26,28H,7,11,13H2,1H3/t26-/m0/s1
InChIKeyFQKWLLMAZVJLOE-SANMLTNESA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990409
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770
(6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990398
5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4616967
5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 22330329
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6S)-5-benzoyl-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40991102
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015

Frequently Asked Questions

What is the IUPAC name of (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1335836) is (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.
What is the InChIKey of (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FQKWLLMAZVJLOE-SANMLTNESA-N. The full InChI is InChI=1S/C27H24N2O3/c1-32-20-16-14-18(15-17-20)26-25-22(11-7-13-24(25)30)28-21-10-5-6-12-23(21)29(26)27(31)19-8-3-2-4-9-19/h2-6,8-10,12,14-17,26,28H,7,11,13H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 424.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1335836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).