6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C9H9FN2O — CID 79290409

IUPAC6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2cccc(F)c2N1
InChIInChI=1S/C9H9FN2O/c10-6-2-1-3-7-9(6)12-8(13)4-5-11-7/h1-3,11H,4-5H2,(H,12,13)
InChIKeyTZLVUQSBPQXICG-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.58
Rot. Bonds

About 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 79290409) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID79290409
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2cccc(F)c2N1
InChIInChI=1S/C9H9FN2O/c10-6-2-1-3-7-9(6)12-8(13)4-5-11-7/h1-3,11H,4-5H2,(H,12,13)
InChIKeyTZLVUQSBPQXICG-UHFFFAOYSA-N
XLogP1.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 79290409) is 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is O=C1CCNc2cccc(F)c2N1.
What is the InChIKey of 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is TZLVUQSBPQXICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-6-2-1-3-7-9(6)12-8(13)4-5-11-7/h1-3,11H,4-5H2,(H,12,13).
What are the key properties of 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 180.18 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 79290409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).