(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H32N2O5 — CID 1493104

IUPAC(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C31H32N2O5/c1-18-10-12-20(13-11-18)21-14-24-29(26(35)15-21)30(22-16-27(36-3)31(38-5)28(17-22)37-4)33(19(2)34)25-9-7-6-8-23(25)32-24/h6-13,16-17,21,30,32H,14-15H2,1-5H3/t21-,30-/m1/s1
InChIKeyLSTFJVVRKYUJAB-IIMAJNMQSA-N
MW512.61 g/mol
LogP5.94
Rot. Bonds5

About (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1493104) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1493104
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C31H32N2O5/c1-18-10-12-20(13-11-18)21-14-24-29(26(35)15-21)30(22-16-27(36-3)31(38-5)28(17-22)37-4)33(19(2)34)25-9-7-6-8-23(25)32-24/h6-13,16-17,21,30,32H,14-15H2,1-5H3/t21-,30-/m1/s1
InChIKeyLSTFJVVRKYUJAB-IIMAJNMQSA-N
XLogP5.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,9R)-5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389891
5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3509727
(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1336523
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(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
5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4239284
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068680
(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1044414
(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98215107
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1493104) is (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC.
What is the InChIKey of (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LSTFJVVRKYUJAB-IIMAJNMQSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-18-10-12-20(13-11-18)21-14-24-29(26(35)15-21)30(22-16-27(36-3)31(38-5)28(17-22)37-4)33(19(2)34)25-9-7-6-8-23(25)32-24/h6-13,16-17,21,30,32H,14-15H2,1-5H3/t21-,30-/m1/s1.
What are the key properties of (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1493104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).