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

C23H24N2O3 — CID 2029191

IUPAC(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2[C@H]3C(=O)C[C@H](C)C=C3Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-12,14,22-24H,13H2,1-3H3/t14-,22-,23+/m1/s1
InChIKeyTVYFICDZHGFSPF-AUDZJJNUSA-N
MW376.46 g/mol
LogP4.32
Rot. Bonds2

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

(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2029191) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2029191
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2[C@H]3C(=O)C[C@H](C)C=C3Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-12,14,22-24H,13H2,1-3H3/t14-,22-,23+/m1/s1
InChIKeyTVYFICDZHGFSPF-AUDZJJNUSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
5-benzoyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4748996
(6S,6aR)-6-(4-methoxyphenyl)-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2280553
(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2279430
(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,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
N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 123739148
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
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
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
(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1410286

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2[C@H]3C(=O)C[C@H](C)C=C3Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is TVYFICDZHGFSPF-AUDZJJNUSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-12,14,22-24H,13H2,1-3H3/t14-,22-,23+/m1/s1.
What are the key properties of (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 376.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).