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

C33H26ClFN2O3 — CID 4148601

IUPAC6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(c4ccc(F)cc4)C3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C33H26ClFN2O3/c1-40-24-16-12-21(13-17-24)33(39)37-29-9-5-4-8-27(29)36-28-18-22(20-10-14-23(35)15-11-20)19-30(38)31(28)32(37)25-6-2-3-7-26(25)34/h2-17,22,32,36H,18-19H2,1H3
InChIKeyJKFZVNAGYLWBEU-UHFFFAOYSA-N
MW553.03 g/mol
LogP7.70
Rot. Bonds4

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

6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4148601) has the molecular formula C33H26ClFN2O3 and a molecular weight of 553.03 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4148601
Molecular FormulaC33H26ClFN2O3
Molecular Weight553.03 g/mol
Exact Mass552.16
IUPAC Name6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(c4ccc(F)cc4)C3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C33H26ClFN2O3/c1-40-24-16-12-21(13-17-24)33(39)37-29-9-5-4-8-27(29)36-28-18-22(20-10-14-23(35)15-11-20)19-30(38)31(28)32(37)25-6-2-3-7-26(25)34/h2-17,22,32,36H,18-19H2,1H3
InChIKeyJKFZVNAGYLWBEU-UHFFFAOYSA-N
XLogP7.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,9R)-6-(2-chlorophenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1387479
(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,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-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6S,9S)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733047
(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733048
(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98217869
(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,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,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92905571
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
(6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98146420

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4148601) is 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(c4ccc(F)cc4)C3)C2c2ccccc2Cl)cc1.
What is the InChIKey of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JKFZVNAGYLWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN2O3/c1-40-24-16-12-21(13-17-24)33(39)37-29-9-5-4-8-27(29)36-28-18-22(20-10-14-23(35)15-11-20)19-30(38)31(28)32(37)25-6-2-3-7-26(25)34/h2-17,22,32,36H,18-19H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 553.03 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4148601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).