7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C17H14BrFN2O — CID 171509461

IUPAC7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22)
InChIKeyAXOJDYZEJSYAJO-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.16
Rot. Bonds2

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

7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 171509461) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID171509461
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22)
InChIKeyAXOJDYZEJSYAJO-UHFFFAOYSA-N
XLogP4.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phenazepam
CID 40113
7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 12947024
Gidazepam
CID 121919
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one
CID 76167
7-Bromo-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 627432
7-Bromo-3-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 625577
7-Bromo-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 627325
7-bromo-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 2769705
7-Bromo-5-(3-bromophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 633837
3-(2-amino-5-bromophenyl)-1H-quinoxalin-2-one
CID 754594
7-bromo-5-phenyl-4-propionyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 2857771
methyl 3-[(3S)-7-bromo-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
CID 9931861

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 171509461) is 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is CCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AXOJDYZEJSYAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22).
What are the key properties of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 361.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 171509461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).