2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

C27H23FN2O2 — CID 118928846

IUPAC2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccc(F)cc3)c3cnccc23)c1
InChIInChI=1S/C27H23FN2O2/c1-32-21-4-2-3-18(13-21)22-10-7-19(26-16-29-12-11-23(22)26)15-30-27(31)25-14-24(25)17-5-8-20(28)9-6-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31)
InChIKeyXJKHEHWDHFOTMA-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.47
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 118928846) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
PubChem CID118928846
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccc(F)cc3)c3cnccc23)c1
InChIInChI=1S/C27H23FN2O2/c1-32-21-4-2-3-18(13-21)22-10-7-19(26-16-29-12-11-23(22)26)15-30-27(31)25-14-24(25)17-5-8-20(28)9-6-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31)
InChIKeyXJKHEHWDHFOTMA-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (CID 118928846) is 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC3c3ccc(F)cc3)c3cnccc23)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is XJKHEHWDHFOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-32-21-4-2-3-18(13-21)22-10-7-19(26-16-29-12-11-23(22)26)15-30-27(31)25-14-24(25)17-5-8-20(28)9-6-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).