7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H15BrF2N2O2 — CID 4292506

IUPAC7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2F)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrF2N2O2/c23-14-9-10-18-15(11-14)21(13-5-2-1-3-6-13)27(12-19(28)26-18)22(29)20-16(24)7-4-8-17(20)25/h1-11,21H,12H2,(H,26,28)
InChIKeyXZNWWWZJQCQNTR-UHFFFAOYSA-N
MW457.27 g/mol
LogP4.91
Rot. Bonds2

About 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4292506) has the molecular formula C22H15BrF2N2O2 and a molecular weight of 457.27 g/mol. Its IUPAC name is 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4292506
Molecular FormulaC22H15BrF2N2O2
Molecular Weight457.27 g/mol
Exact Mass456.03
IUPAC Name7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2F)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrF2N2O2/c23-14-9-10-18-15(11-14)21(13-5-2-1-3-6-13)27(12-19(28)26-18)22(29)20-16(24)7-4-8-17(20)25/h1-11,21H,12H2,(H,26,28)
InChIKeyXZNWWWZJQCQNTR-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

3-benzyl-7-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 6472450
2-Bromo-N-{4-bromo-2-[(hydrazinocarbonylmethyl-amino)-phenyl-methyl]-phenyl}-benzamide
CID 3119182
N-benzyl-2-(6-bromo-2-methyl-4-oxoquinolin-1-yl)acetamide
CID 1418363
7-bromo-5-phenyl-4-propionyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 2857771
2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide
CID 10006348
3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
CID 14208292
3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208293
N-[2-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]anilino]-2-oxo-ethyl]benzamide
CID 44448794
7-bromo-4-cyclopentyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635767
7-Bromo-4-methyl-3,4-dihydro-1H-benzo[E][1,4]diazepine-2,5-dione
CID 5297644
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-4-bromo-benzamide
CID 1104901
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-3-piperidin-1-yl-propionamide
CID 1119300

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4292506) is 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XZNWWWZJQCQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N2O2/c23-14-9-10-18-15(11-14)21(13-5-2-1-3-6-13)27(12-19(28)26-18)22(29)20-16(24)7-4-8-17(20)25/h1-11,21H,12H2,(H,26,28).
What are the key properties of 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 457.27 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4292506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).