N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C34H26Cl2F3N3O3 — CID 3302677

IUPACN-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Nc2ccc(Cl)c(Cl)c2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H26Cl2F3N3O3/c1-45-24-13-8-19(9-14-24)21-16-28-31(30(43)17-21)32(20-6-10-22(11-7-20)34(37,38)39)42(29-5-3-2-4-27(29)41-28)33(44)40-23-12-15-25(35)26(36)18-23/h2-15,18,21,32,41H,16-17H2,1H3,(H,40,44)
InChIKeyMFFVZGUPYIMIPD-UHFFFAOYSA-N
MW652.50 g/mol
LogP9.63
Rot. Bonds4

About N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 3302677) has the molecular formula C34H26Cl2F3N3O3 and a molecular weight of 652.50 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID3302677
Molecular FormulaC34H26Cl2F3N3O3
Molecular Weight652.50 g/mol
Exact Mass651.13
IUPAC NameN-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Nc2ccc(Cl)c(Cl)c2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H26Cl2F3N3O3/c1-45-24-13-8-19(9-14-24)21-16-28-31(30(43)17-21)32(20-6-10-22(11-7-20)34(37,38)39)42(29-5-3-2-4-27(29)41-28)33(44)40-23-12-15-25(35)26(36)18-23/h2-15,18,21,32,41H,16-17H2,1H3,(H,40,44)
InChIKeyMFFVZGUPYIMIPD-UHFFFAOYSA-N
XLogP9.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.50
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(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-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511
(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-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
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
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
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,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,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
(6S,9S)-6-(3-methoxyphenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493084

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 3302677) is N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Nc2ccc(Cl)c(Cl)c2)C3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is MFFVZGUPYIMIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2F3N3O3/c1-45-24-13-8-19(9-14-24)21-16-28-31(30(43)17-21)32(20-6-10-22(11-7-20)34(37,38)39)42(29-5-3-2-4-27(29)41-28)33(44)40-23-12-15-25(35)26(36)18-23/h2-15,18,21,32,41H,16-17H2,1H3,(H,40,44).
What are the key properties of N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 652.50 g/mol, XLogP of 9.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 3302677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).