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

C31H32N2O3 — CID 71571354

IUPAC5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(O)cc3)C2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32N2O3/c1-19(34)33-27-8-6-5-7-25(27)32-26-17-22(20-11-15-24(35)16-12-20)18-28(36)29(26)30(33)21-9-13-23(14-10-21)31(2,3)4/h5-16,22,30,32,35H,17-18H2,1-4H3
InChIKeyJAPHGMSUMJKGIU-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.61
Rot. Bonds2

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

5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 71571354) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID71571354
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(O)cc3)C2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32N2O3/c1-19(34)33-27-8-6-5-7-25(27)32-26-17-22(20-11-15-24(35)16-12-20)18-28(36)29(26)30(33)21-9-13-23(14-10-21)31(2,3)4/h5-16,22,30,32,35H,17-18H2,1-4H3
InChIKeyJAPHGMSUMJKGIU-UHFFFAOYSA-N
XLogP6.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(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
(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,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-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6R,9R)-5-benzoyl-9-(4-tert-butylphenyl)-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40572967
4-[(6R,9R)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044436
(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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 71571354) is 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(O)cc3)C2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JAPHGMSUMJKGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-19(34)33-27-8-6-5-7-25(27)32-26-17-22(20-11-15-24(35)16-12-20)18-28(36)29(26)30(33)21-9-13-23(14-10-21)31(2,3)4/h5-16,22,30,32,35H,17-18H2,1-4H3.
What are the key properties of 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 480.61 g/mol, XLogP of 6.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 71571354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).