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

C23H17BrFN3O4 — CID 4173457

IUPAC7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17BrFN3O4/c1-13-2-3-15(10-20(13)28(31)32)23(30)27-12-21(29)26-19-9-6-16(24)11-18(19)22(27)14-4-7-17(25)8-5-14/h2-11,22H,12H2,1H3,(H,26,29)
InChIKeyHTVYDZWYXUWSJY-UHFFFAOYSA-N
MW498.31 g/mol
LogP4.99
Rot. Bonds3

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

7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4173457) has the molecular formula C23H17BrFN3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4173457
Molecular FormulaC23H17BrFN3O4
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17BrFN3O4/c1-13-2-3-15(10-20(13)28(31)32)23(30)27-12-21(29)26-19-9-6-16(24)11-18(19)22(27)14-4-7-17(25)8-5-14/h2-11,22H,12H2,1H3,(H,26,29)
InChIKeyHTVYDZWYXUWSJY-UHFFFAOYSA-N
XLogP4.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-7-bromo-4-(4-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134015
4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535025
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2159799
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080772
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4173457) is 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is HTVYDZWYXUWSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O4/c1-13-2-3-15(10-20(13)28(31)32)23(30)27-12-21(29)26-19-9-6-16(24)11-18(19)22(27)14-4-7-17(25)8-5-14/h2-11,22H,12H2,1H3,(H,26,29).
What are the key properties of 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 498.31 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4173457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).