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

C22H18FN3O2 — CID 19830650

IUPAC8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CCOCc3ccccc3)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C22H18FN3O2/c1-25-13-21-19(8-5-11-28-14-16-6-3-2-4-7-16)24-15-26(21)20-10-9-17(23)12-18(20)22(25)27/h2-4,6-7,9-10,12,15H,11,13-14H2,1H3
InChIKeyIKJMLDCHSMNUTM-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.17
Rot. Bonds3

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

8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19830650) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19830650
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CCOCc3ccccc3)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C22H18FN3O2/c1-25-13-21-19(8-5-11-28-14-16-6-3-2-4-7-16)24-15-26(21)20-10-9-17(23)12-18(20)22(25)27/h2-4,6-7,9-10,12,15H,11,13-14H2,1H3
InChIKeyIKJMLDCHSMNUTM-UHFFFAOYSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenyl)ethynyl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851520
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
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
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
7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830660
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
ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 176810908
8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
CID 142634879

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19830650) is 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(C#CCOCc3ccccc3)ncn2-c2ccc(F)cc2C1=O.
What is the InChIKey of 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is IKJMLDCHSMNUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-25-13-21-19(8-5-11-28-14-16-6-3-2-4-7-16)24-15-26(21)20-10-9-17(23)12-18(20)22(25)27/h2-4,6-7,9-10,12,15H,11,13-14H2,1H3.
What are the key properties of 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 375.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-methyl-3-(3-phenylmethoxyprop-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19830650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).