7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one

C17H15ClFN3O2 — CID 54376252

IUPAC7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one
SMILESCN1Cc2c(ccc(F)c2Cl)-n2cnc(C#CC(C)(C)O)c2C1=O
InChIInChI=1S/C17H15ClFN3O2/c1-17(2,24)7-6-12-15-16(23)21(3)8-10-13(22(15)9-20-12)5-4-11(19)14(10)18/h4-5,9,24H,8H2,1-3H3
InChIKeyUWRSPKYYVVDBGX-UHFFFAOYSA-N
MW347.78 g/mol
LogP2.37
Rot. Bonds

About 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one

7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one (PubChem CID 54376252) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one
PubChem CID54376252
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one
SMILESCN1Cc2c(ccc(F)c2Cl)-n2cnc(C#CC(C)(C)O)c2C1=O
InChIInChI=1S/C17H15ClFN3O2/c1-17(2,24)7-6-12-15-16(23)21(3)8-10-13(22(15)9-20-12)5-4-11(19)14(10)18/h4-5,9,24H,8H2,1-3H3
InChIKeyUWRSPKYYVVDBGX-UHFFFAOYSA-N
XLogP2.37
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one?
The IUPAC name of 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one (CID 54376252) is 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one.
What is the SMILES notation for 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one?
The canonical SMILES for 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one is CN1Cc2c(ccc(F)c2Cl)-n2cnc(C#CC(C)(C)O)c2C1=O.
What is the InChIKey of 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one?
The InChIKey is UWRSPKYYVVDBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-17(2,24)7-6-12-15-16(23)21(3)8-10-13(22(15)9-20-12)5-4-11(19)14(10)18/h4-5,9,24H,8H2,1-3H3.
What are the key properties of 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one?
7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one has a molecular weight of 347.78 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-3-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-4-one is sourced from PubChem (CID 54376252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).