7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C18H20ClN3O2 — CID 139661068

IUPAC7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESC=CC(C)(O)CCc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C18H20ClN3O2/c1-4-18(2,24)9-8-13-15-10-21(3)17(23)16-12(19)6-5-7-14(16)22(15)11-20-13/h4-7,11,24H,1,8-10H2,2-3H3
InChIKeyLIYPAVCWCRXBLB-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.98
Rot. Bonds4

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

7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 139661068) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID139661068
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESC=CC(C)(O)CCc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C18H20ClN3O2/c1-4-18(2,24)9-8-13-15-10-21(3)17(23)16-12(19)6-5-7-14(16)22(15)11-20-13/h4-7,11,24H,1,8-10H2,2-3H3
InChIKeyLIYPAVCWCRXBLB-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[(Z)-2-chloroethenyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 86743355
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-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851558
7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 101082353
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
(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 70068948
tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71521315
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
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
7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830660
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10023623
N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide
CID 154477456

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 139661068) is 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is C=CC(C)(O)CCc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is LIYPAVCWCRXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-4-18(2,24)9-8-13-15-10-21(3)17(23)16-12(19)6-5-7-14(16)22(15)11-20-13/h4-7,11,24H,1,8-10H2,2-3H3.
What are the key properties of 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 345.83 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 139661068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).