[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C23H24FNO3 — CID 2364370

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H24FNO3/c24-20-9-7-19(8-10-20)23(12-3-4-13-23)22(27)28-16-21(26)25-14-11-17-5-1-2-6-18(17)15-25/h1-2,5-10H,3-4,11-16H2
InChIKeyWYMCZANMXDDLBC-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.77
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2364370) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2364370
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H24FNO3/c24-20-9-7-19(8-10-20)23(12-3-4-13-23)22(27)28-16-21(26)25-14-11-17-5-1-2-6-18(17)15-25/h1-2,5-10H,3-4,11-16H2
InChIKeyWYMCZANMXDDLBC-UHFFFAOYSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526147
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
methyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55538522
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537955
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2361409
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-fluoropyridine-3-carboxylate
CID 75512948

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2364370) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is WYMCZANMXDDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c24-20-9-7-19(8-10-20)23(12-3-4-13-23)22(27)28-16-21(26)25-14-11-17-5-1-2-6-18(17)15-25/h1-2,5-10H,3-4,11-16H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2364370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).