4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H18BrFN2O2 — CID 5080772

IUPAC4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cccc(Br)c1)CC(=O)N2
InChIInChI=1S/C23H18BrFN2O2/c1-14-5-10-20-19(11-14)22(15-6-8-18(25)9-7-15)27(13-21(28)26-20)23(29)16-3-2-4-17(24)12-16/h2-12,22H,13H2,1H3,(H,26,28)
InChIKeyUZDZEPTZRQUETD-UHFFFAOYSA-N
MW453.31 g/mol
LogP5.08
Rot. Bonds2

About 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5080772) has the molecular formula C23H18BrFN2O2 and a molecular weight of 453.31 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5080772
Molecular FormulaC23H18BrFN2O2
Molecular Weight453.31 g/mol
Exact Mass452.05
IUPAC Name4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cccc(Br)c1)CC(=O)N2
InChIInChI=1S/C23H18BrFN2O2/c1-14-5-10-20-19(11-14)22(15-6-8-18(25)9-7-15)27(13-21(28)26-20)23(29)16-3-2-4-17(24)12-16/h2-12,22H,13H2,1H3,(H,26,28)
InChIKeyUZDZEPTZRQUETD-UHFFFAOYSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159627
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674
(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
(5R)-7-methyl-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990461
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5080772) is 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cccc(Br)c1)CC(=O)N2.
What is the InChIKey of 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is UZDZEPTZRQUETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O2/c1-14-5-10-20-19(11-14)22(15-6-8-18(25)9-7-15)27(13-21(28)26-20)23(29)16-3-2-4-17(24)12-16/h2-12,22H,13H2,1H3,(H,26,28).
What are the key properties of 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 453.31 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5080772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).