7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C22H16BrCl2N3O2 — CID 4303596

IUPAC7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESO=C1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H16BrCl2N3O2/c23-14-6-9-19-16(10-14)21(13-4-2-1-3-5-13)28(12-20(29)27-19)22(30)26-15-7-8-17(24)18(25)11-15/h1-11,21H,12H2,(H,26,30)(H,27,29)
InChIKeySXSNIFLWIIQNLI-UHFFFAOYSA-N
MW505.20 g/mol
LogP6.33
Rot. Bonds2

About 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 4303596) has the molecular formula C22H16BrCl2N3O2 and a molecular weight of 505.20 g/mol. Its IUPAC name is 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID4303596
Molecular FormulaC22H16BrCl2N3O2
Molecular Weight505.20 g/mol
Exact Mass502.98
IUPAC Name7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESO=C1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H16BrCl2N3O2/c23-14-6-9-19-16(10-14)21(13-4-2-1-3-5-13)28(12-20(29)27-19)22(30)26-15-7-8-17(24)18(25)11-15/h1-11,21H,12H2,(H,26,30)(H,27,29)
InChIKeySXSNIFLWIIQNLI-UHFFFAOYSA-N
XLogP6.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.20
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2201639
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3390994
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736
7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465
(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 124725052
(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 4303596) is 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is O=C1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is SXSNIFLWIIQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O2/c23-14-6-9-19-16(10-14)21(13-4-2-1-3-5-13)28(12-20(29)27-19)22(30)26-15-7-8-17(24)18(25)11-15/h1-11,21H,12H2,(H,26,30)(H,27,29).
What are the key properties of 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 505.20 g/mol, XLogP of 6.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 4303596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).