(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H30N2O4 — CID 2257137

IUPAC(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3ccccc3N2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H30N2O4/c1-30(2)17-22-27(24(33)18-30)28(20-14-15-25(35-3)26(16-20)36-4)32(23-13-9-8-12-21(23)31-22)29(34)19-10-6-5-7-11-19/h5-17,27-28,31H,18H2,1-4H3/t27-,28-/m0/s1
InChIKeyBZXSCYHVSGNSEW-NSOVKSMOSA-N
MW482.58 g/mol
LogP6.02
Rot. Bonds4

About (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2257137) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2257137
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3ccccc3N2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H30N2O4/c1-30(2)17-22-27(24(33)18-30)28(20-14-15-25(35-3)26(16-20)36-4)32(23-13-9-8-12-21(23)31-22)29(34)19-10-6-5-7-11-19/h5-17,27-28,31H,18H2,1-4H3/t27-,28-/m0/s1
InChIKeyBZXSCYHVSGNSEW-NSOVKSMOSA-N
XLogP6.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-benzoyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4748996
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893
(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
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4755539
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4575478
5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4197946
(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41039054
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5065877
methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 4752550
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622
phenyl-[2-(3,4,5-trimethoxyphenyl)-2,3-dihydrobenzimidazol-1-yl]methanone
CID 23735368

Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2257137) is (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3ccccc3N2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BZXSCYHVSGNSEW-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-30(2)17-22-27(24(33)18-30)28(20-14-15-25(35-3)26(16-20)36-4)32(23-13-9-8-12-21(23)31-22)29(34)19-10-6-5-7-11-19/h5-17,27-28,31H,18H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 482.58 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).