2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C24H21FN4O — CID 73335735

IUPAC2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)cc4)C3=C2)cn1
InChIInChI=1S/C24H21FN4O/c1-2-18-14-28(15-27-18)23-12-22-21-5-3-4-19(16-6-8-17(25)9-7-16)20(21)10-11-29(22)24(30)13-26-23/h3-9,12,14-15H,2,10-11,13H2,1H3
InChIKeyFGROCZOSPDQYJD-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.94
Rot. Bonds2

About 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335735) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335735
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)cc4)C3=C2)cn1
InChIInChI=1S/C24H21FN4O/c1-2-18-14-28(15-27-18)23-12-22-21-5-3-4-19(16-6-8-17(25)9-7-16)20(21)10-11-29(22)24(30)13-26-23/h3-9,12,14-15H,2,10-11,13H2,1H3
InChIKeyFGROCZOSPDQYJD-UHFFFAOYSA-N
XLogP3.94
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
2-[2-Fluoro-5-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)phenyl]benzonitrile
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5-Fluoro-2-[2-fluoro-5-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)phenyl]benzonitrile
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2-[5-(7-Ethyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-2-fluorophenyl]-5-fluorobenzonitrile
CID 11501697
3-Fluoro-2-[2-fluoro-5-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)phenyl]benzonitrile
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4-(2-Fluorophenyl)-12-(1-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
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3-(4-fluorophenyl)-N,N-dimethyl-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
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4-(2-Fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10862033
4-(2-Fluorophenyl)-12-[1-(4-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10873204

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335735) is 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)cc4)C3=C2)cn1.
What is the InChIKey of 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is FGROCZOSPDQYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-2-18-14-28(15-27-18)23-12-22-21-5-3-4-19(16-6-8-17(25)9-7-16)20(21)10-11-29(22)24(30)13-26-23/h3-9,12,14-15H,2,10-11,13H2,1H3.
What are the key properties of 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 400.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylimidazol-1-yl)-9-(4-fluorophenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).