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

C32H34N2O3 — CID 1410286

IUPAC(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-20(35)34-28-9-7-6-8-26(28)33-27-18-23(21-12-16-25(37-5)17-13-21)19-29(36)30(27)31(34)22-10-14-24(15-11-22)32(2,3)4/h6-17,23,31,33H,18-19H2,1-5H3/t23-,31+/m0/s1
InChIKeyDELQMJHZFPGBKI-GTYOFVGBSA-N
MW494.64 g/mol
LogP6.91
Rot. Bonds3

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

(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1410286) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1410286
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-20(35)34-28-9-7-6-8-26(28)33-27-18-23(21-12-16-25(37-5)17-13-21)19-29(36)30(27)31(34)22-10-14-24(15-11-22)32(2,3)4/h6-17,23,31,33H,18-19H2,1-5H3/t23-,31+/m0/s1
InChIKeyDELQMJHZFPGBKI-GTYOFVGBSA-N
XLogP6.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 71571354
(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
(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,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
4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3417482
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
(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
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41081018
(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,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DELQMJHZFPGBKI-GTYOFVGBSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-20(35)34-28-9-7-6-8-26(28)33-27-18-23(21-12-16-25(37-5)17-13-21)19-29(36)30(27)31(34)22-10-14-24(15-11-22)32(2,3)4/h6-17,23,31,33H,18-19H2,1-5H3/t23-,31+/m0/s1.
What are the key properties of (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 494.64 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1410286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).