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

C19H18ClN3O — CID 101082353

IUPAC7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CCCC3CC3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C19H18ClN3O/c1-22-11-17-15(7-3-2-5-13-9-10-13)21-12-23(17)16-8-4-6-14(20)18(16)19(22)24/h4,6,8,12-13H,2,5,9-11H2,1H3
InChIKeyWQRQOSCGUNKFQW-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.65
Rot. Bonds2

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

7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 101082353) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID101082353
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CCCC3CC3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C19H18ClN3O/c1-22-11-17-15(7-3-2-5-13-9-10-13)21-12-23(17)16-8-4-6-14(20)18(16)19(22)24/h4,6,8,12-13H,2,5,9-11H2,1H3
InChIKeyWQRQOSCGUNKFQW-UHFFFAOYSA-N
XLogP3.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
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

7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851558
7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830660
7-chloro-3-[(Z)-2-chloroethenyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 86743355
(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 70068948
7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851589
7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 139661068
7-chloro-5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;methanamine
CID 143766032
3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70075659
7-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;6-chloro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 157329052
3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851520
3-[5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70362081
8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830650

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 101082353) is 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(C#CCCC3CC3)ncn2-c2cccc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is WQRQOSCGUNKFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-22-11-17-15(7-3-2-5-13-9-10-13)21-12-23(17)16-8-4-6-14(20)18(16)19(22)24/h4,6,8,12-13H,2,5,9-11H2,1H3.
What are the key properties of 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 339.83 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 101082353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).