(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C29H28N2O3 — CID 2265891

IUPAC(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C[C@@H](c3ccc(OC)cc3)CC(=O)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-17,21,28-30H,3,18H2,1-2H3/t21-,28-,29+/m1/s1
InChIKeyZVZYCCBHBOISMO-UEFPSYNTSA-N
MW452.55 g/mol
LogP5.86
Rot. Bonds4

About (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2265891) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2265891
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C[C@@H](c3ccc(OC)cc3)CC(=O)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-17,21,28-30H,3,18H2,1-2H3/t21-,28-,29+/m1/s1
InChIKeyZVZYCCBHBOISMO-UEFPSYNTSA-N
XLogP5.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,6aR)-6-(4-methoxyphenyl)-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2280553
(6S,6aR,9R)-6-(3,4-dimethoxyphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2168819
5-benzoyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4748996
(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2029191
4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 2722341
4-[(6R,6aR,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 2722339
(6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2722317
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893
4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
CID 2722318
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
methyl 4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1426255
(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2267651

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2265891) is (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C[C@@H](c3ccc(OC)cc3)CC(=O)[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZVZYCCBHBOISMO-UEFPSYNTSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-17,21,28-30H,3,18H2,1-2H3/t21-,28-,29+/m1/s1.
What are the key properties of (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 452.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2265891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).