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

C18H18FN3O2 — CID 19851596

IUPAC8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCOC(C)(C)C#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C18H18FN3O2/c1-18(2,24-4)8-7-14-16-10-21(3)17(23)13-9-12(19)5-6-15(13)22(16)11-20-14/h5-6,9,11H,10H2,1-4H3
InChIKeyCFNZUGQLCXMUQI-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.37
Rot. Bonds1

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

8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851596) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851596
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCOC(C)(C)C#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C18H18FN3O2/c1-18(2,24-4)8-7-14-16-10-21(3)17(23)13-9-12(19)5-6-15(13)22(16)11-20-14/h5-6,9,11H,10H2,1-4H3
InChIKeyCFNZUGQLCXMUQI-UHFFFAOYSA-N
XLogP2.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851520
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
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
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
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
5,8-dimethyl-3-(methylamino)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70880371
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851596) is 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is COC(C)(C)C#Cc1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is CFNZUGQLCXMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-18(2,24-4)8-7-14-16-10-21(3)17(23)13-9-12(19)5-6-15(13)22(16)11-20-14/h5-6,9,11H,10H2,1-4H3.
What are the key properties of 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 327.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).