1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

C15H10ClFN2O — CID 154087652

IUPAC1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2ccccc2N1Cl
InChIInChI=1S/C15H10ClFN2O/c16-19-13-8-4-2-6-11(13)15(18-9-14(19)20)10-5-1-3-7-12(10)17/h1-8H,9H2
InChIKeyWFDVEEFNHQOBRK-UHFFFAOYSA-N
MW288.71 g/mol
LogP3.16
Rot. Bonds1

About 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 154087652) has the molecular formula C15H10ClFN2O and a molecular weight of 288.71 g/mol. Its IUPAC name is 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID154087652
Molecular FormulaC15H10ClFN2O
Molecular Weight288.71 g/mol
Exact Mass288.05
IUPAC Name1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2ccccc2N1Cl
InChIInChI=1S/C15H10ClFN2O/c16-19-13-8-4-2-6-11(13)15(18-9-14(19)20)10-5-1-3-7-12(10)17/h1-8H,9H2
InChIKeyWFDVEEFNHQOBRK-UHFFFAOYSA-N
XLogP3.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
9-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 15704066
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 164864021
7-fluoro-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
CID 13450652
7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide
CID 110180901
[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate
CID 70493241
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570850

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (CID 154087652) is 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2F)c2ccccc2N1Cl.
What is the InChIKey of 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is WFDVEEFNHQOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O/c16-19-13-8-4-2-6-11(13)15(18-9-14(19)20)10-5-1-3-7-12(10)17/h1-8H,9H2.
What are the key properties of 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 288.71 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154087652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).