3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C20H13ClFN3O — CID 19851520

IUPAC3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#Cc3ccccc3Cl)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C20H13ClFN3O/c1-24-11-19-17(8-6-13-4-2-3-5-16(13)21)23-12-25(19)18-9-7-14(22)10-15(18)20(24)26/h2-5,7,9-10,12H,11H2,1H3
InChIKeyYCMRKXJBIYJTAZ-UHFFFAOYSA-N
MW365.80 g/mol
LogP3.65
Rot. Bonds

About 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851520) has the molecular formula C20H13ClFN3O and a molecular weight of 365.80 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851520
Molecular FormulaC20H13ClFN3O
Molecular Weight365.80 g/mol
Exact Mass365.07
IUPAC Name3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#Cc3ccccc3Cl)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C20H13ClFN3O/c1-24-11-19-17(8-6-13-4-2-3-5-16(13)21)23-12-25(19)18-9-7-14(22)10-15(18)20(24)26/h2-5,7,9-10,12H,11H2,1H3
InChIKeyYCMRKXJBIYJTAZ-UHFFFAOYSA-N
XLogP3.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851546
8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830650
8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851596
5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851551
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
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
8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
CID 142634879
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
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
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-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851520) is 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(C#Cc3ccccc3Cl)ncn2-c2ccc(F)cc2C1=O.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is YCMRKXJBIYJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O/c1-24-11-19-17(8-6-13-4-2-3-5-16(13)21)23-12-25(19)18-9-7-14(22)10-15(18)20(24)26/h2-5,7,9-10,12H,11H2,1H3.
What are the key properties of 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 365.80 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).