9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H32ClFN2O2 — CID 3454585

IUPAC9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2Cl)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C36H32ClFN2O2/c1-36(2,3)25-16-12-22(13-17-25)24-20-30-33(32(41)21-24)34(23-14-18-26(38)19-15-23)40(31-11-7-6-10-29(31)39-30)35(42)27-8-4-5-9-28(27)37/h4-19,24,34,39H,20-21H2,1-3H3
InChIKeyHIDBFCAYHFMHLE-UHFFFAOYSA-N
MW579.12 g/mol
LogP8.99
Rot. Bonds3

About 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3454585) has the molecular formula C36H32ClFN2O2 and a molecular weight of 579.12 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3454585
Molecular FormulaC36H32ClFN2O2
Molecular Weight579.12 g/mol
Exact Mass578.21
IUPAC Name9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2Cl)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C36H32ClFN2O2/c1-36(2,3)25-16-12-22(13-17-25)24-20-30-33(32(41)21-24)34(23-14-18-26(38)19-15-23)40(31-11-7-6-10-29(31)39-30)35(42)27-8-4-5-9-28(27)37/h4-19,24,34,39H,20-21H2,1-3H3
InChIKeyHIDBFCAYHFMHLE-UHFFFAOYSA-N
XLogP8.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
CID 141437016
N-(2-amino-4-fluorophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
CID 141528220
11-(2-chlorophenyl)-10-pentanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 22330351
3-(2-chlorophenyl)-11-(4-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3982676
6-(2-Chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 45271543
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 45273305
11-(2-chloro-6-fluorophenyl)-3-phenyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol
CID 2891579
5-Acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
3-(2-chlorophenyl)-11-(2-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2920170
10-acetyl-3-(2-fluorophenyl)-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3746758
5-amino-N-[5-[4-[(2-aminophenyl)carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
CID 178294844
5-Benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857140

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3454585) is 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2Cl)C3c2ccc(F)cc2)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HIDBFCAYHFMHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClFN2O2/c1-36(2,3)25-16-12-22(13-17-25)24-20-30-33(32(41)21-24)34(23-14-18-26(38)19-15-23)40(31-11-7-6-10-29(31)39-30)35(42)27-8-4-5-9-28(27)37/h4-19,24,34,39H,20-21H2,1-3H3.
What are the key properties of 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 579.12 g/mol, XLogP of 8.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-5-(2-chlorobenzoyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3454585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).