5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H13BrN2O — CID 23594951

IUPAC5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1N=C(c2ccc(Br)cc2)c2ccccc2NC1=O
InChIInChI=1S/C16H13BrN2O/c1-10-16(20)19-14-5-3-2-4-13(14)15(18-10)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,19,20)
InChIKeyXNQYWQFJIJRGTB-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.63
Rot. Bonds1

About 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 23594951) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID23594951
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1N=C(c2ccc(Br)cc2)c2ccccc2NC1=O
InChIInChI=1S/C16H13BrN2O/c1-10-16(20)19-14-5-3-2-4-13(14)15(18-10)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,19,20)
InChIKeyXNQYWQFJIJRGTB-UHFFFAOYSA-N
XLogP3.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 1372514
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110
3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461484
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
3-(diethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11659534
5-(4-fluorophenyl)-3-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 69455524
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059
5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332598
[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 950560
(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
CID 134461148

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 23594951) is 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1N=C(c2ccc(Br)cc2)c2ccccc2NC1=O.
What is the InChIKey of 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XNQYWQFJIJRGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-10-16(20)19-14-5-3-2-4-13(14)15(18-10)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,19,20).
What are the key properties of 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 329.20 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23594951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).