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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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).