1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline

C22H22FN3 — CID 141331151

IUPAC1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(C2(C3c4ccccc4CCN3c3ncc[nH]3)CCC2)cc1
InChIInChI=1S/C22H22FN3/c23-18-8-6-17(7-9-18)22(11-3-12-22)20-19-5-2-1-4-16(19)10-15-26(20)21-24-13-14-25-21/h1-2,4-9,13-14,20H,3,10-12,15H2,(H,24,25)
InChIKeyVXDCCKGLSDAXNA-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.77
Rot. Bonds3

About 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline

1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 141331151) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID141331151
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(C2(C3c4ccccc4CCN3c3ncc[nH]3)CCC2)cc1
InChIInChI=1S/C22H22FN3/c23-18-8-6-17(7-9-18)22(11-3-12-22)20-19-5-2-1-4-16(19)10-15-26(20)21-24-13-14-25-21/h1-2,4-9,13-14,20H,3,10-12,15H2,(H,24,25)
InChIKeyVXDCCKGLSDAXNA-UHFFFAOYSA-N
XLogP4.77
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine
CID 150434338
1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline
CID 58246201
2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683168
2-[2-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1H-imidazole
CID 62719865
(4S)-4-(1-azabicyclo[2.2.2]octan-4-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511124
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 175775421
2-fluoro-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79271501
1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
CID 22406884
1-(1-phenylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 173460746
2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-quinoline
CID 156636119
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline (CID 141331151) is 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline is Fc1ccc(C2(C3c4ccccc4CCN3c3ncc[nH]3)CCC2)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VXDCCKGLSDAXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c23-18-8-6-17(7-9-18)22(11-3-12-22)20-19-5-2-1-4-16(19)10-15-26(20)21-24-13-14-25-21/h1-2,4-9,13-14,20H,3,10-12,15H2,(H,24,25).
What are the key properties of 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline?
1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 347.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)cyclobutyl]-2-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141331151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).