3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C14H10FN3O — CID 19851546

IUPAC3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESC#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C14H10FN3O/c1-3-11-13-7-17(2)14(19)10-6-9(15)4-5-12(10)18(13)8-16-11/h1,4-6,8H,7H2,2H3
InChIKeyGXZSASLDJRWQSM-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.58
Rot. Bonds

About 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851546) has the molecular formula C14H10FN3O and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851546
Molecular FormulaC14H10FN3O
Molecular Weight255.25 g/mol
Exact Mass255.08
IUPAC Name3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESC#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C14H10FN3O/c1-3-11-13-7-17(2)14(19)10-6-9(15)4-5-12(10)18(13)8-16-11/h1,4-6,8H,7H2,2H3
InChIKeyGXZSASLDJRWQSM-UHFFFAOYSA-N
XLogP1.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851520
8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851596
8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830650
8-fluoro-N-(2-fluoroethyl)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 71521208
8-fluoro-5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 14590439
8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
CID 142634879
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851551
2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione
CID 22914229
2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]isoindole-1,3-dione
CID 22914553
8-fluoro-3-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 22914542
8-fluoro-3-[5-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 22914586

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851546) is 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is C#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is GXZSASLDJRWQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O/c1-3-11-13-7-17(2)14(19)10-6-9(15)4-5-12(10)18(13)8-16-11/h1,4-6,8H,7H2,2H3.
What are the key properties of 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 255.25 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).