(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

C35H33N3O2 — CID 40572967

IUPAC(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
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccncc2)cc1
InChIInChI=1S/C35H33N3O2/c1-35(2,3)27-15-13-23(14-16-27)26-21-29-32(31(39)22-26)33(24-17-19-36-20-18-24)38(30-12-8-7-11-28(30)37-29)34(40)25-9-5-4-6-10-25/h4-20,26,33,37H,21-22H2,1-3H3/t26-,33-/m1/s1
InChIKeyNADIXNQVDDVWMY-UTONBFNKSA-N
MW527.67 g/mol
LogP7.59
Rot. Bonds3

About (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

(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 (PubChem CID 40572967) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40572967
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name(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
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccncc2)cc1
InChIInChI=1S/C35H33N3O2/c1-35(2,3)27-15-13-23(14-16-27)26-21-29-32(31(39)22-26)33(24-17-19-36-20-18-24)38(30-12-8-7-11-28(30)37-29)34(40)25-9-5-4-6-10-25/h4-20,26,33,37H,21-22H2,1-3H3/t26-,33-/m1/s1
InChIKeyNADIXNQVDDVWMY-UTONBFNKSA-N
XLogP7.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

4-[9-(4-tert-butylphenyl)-7-oxo-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3652613
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(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,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41032442
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,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,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733246
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
4-[(6S,9S)-9-(4-tert-butylphenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493044
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccncc2)cc1.
What is the InChIKey of (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?
The InChIKey is NADIXNQVDDVWMY-UTONBFNKSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-35(2,3)27-15-13-23(14-16-27)26-21-29-32(31(39)22-26)33(24-17-19-36-20-18-24)38(30-12-8-7-11-28(30)37-29)34(40)25-9-5-4-6-10-25/h4-20,26,33,37H,21-22H2,1-3H3/t26-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.67 g/mol, XLogP of 7.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40572967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).