[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate

C23H24FNO5 — CID 55472409

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)CC2
InChIInChI=1S/C23H24FNO5/c1-28-20-9-15-7-8-25(12-16(15)10-21(20)29-2)22(26)13-30-23(27)19-11-18(19)14-3-5-17(24)6-4-14/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3
InChIKeyHNKFVFGFPLNWQY-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.07
Rot. Bonds6

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 55472409) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID55472409
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)CC2
InChIInChI=1S/C23H24FNO5/c1-28-20-9-15-7-8-25(12-16(15)10-21(20)29-2)22(26)13-30-23(27)19-11-18(19)14-3-5-17(24)6-4-14/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3
InChIKeyHNKFVFGFPLNWQY-UHFFFAOYSA-N
XLogP3.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46607972
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
CID 27126970
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288989
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 55472409) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is HNKFVFGFPLNWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-28-20-9-15-7-8-25(12-16(15)10-21(20)29-2)22(26)13-30-23(27)19-11-18(19)14-3-5-17(24)6-4-14/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 55472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).