3-fluoro-1,4-benzodiazepin-2-one

C9H5FN2O — CID 56978916

IUPAC3-fluoro-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1F
InChIInChI=1S/C9H5FN2O/c10-8-9(13)12-7-4-2-1-3-6(7)5-11-8/h1-5H
InChIKeyACXWYPZPNLDVOQ-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.13
Rot. Bonds

About 3-fluoro-1,4-benzodiazepin-2-one

3-fluoro-1,4-benzodiazepin-2-one (PubChem CID 56978916) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 3-fluoro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-fluoro-1,4-benzodiazepin-2-one
PubChem CID56978916
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name3-fluoro-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1F
InChIInChI=1S/C9H5FN2O/c10-8-9(13)12-7-4-2-1-3-6(7)5-11-8/h1-5H
InChIKeyACXWYPZPNLDVOQ-UHFFFAOYSA-N
XLogP1.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-fluoro-1,4-benzodiazepin-2-one (CID 56978916) is 3-fluoro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-fluoro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-fluoro-1,4-benzodiazepin-2-one is O=c1nc2ccccc2cnc1F.
What is the InChIKey of 3-fluoro-1,4-benzodiazepin-2-one?
The InChIKey is ACXWYPZPNLDVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c10-8-9(13)12-7-4-2-1-3-6(7)5-11-8/h1-5H.
What are the key properties of 3-fluoro-1,4-benzodiazepin-2-one?
3-fluoro-1,4-benzodiazepin-2-one has a molecular weight of 176.15 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 56978916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).