4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide

C30H23FN2O2 — CID 118928922

IUPAC4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccc(-c4cccc(F)c4)cc3)c3cnccc23)c1
InChIInChI=1S/C30H23FN2O2/c1-35-26-7-3-5-23(17-26)27-13-12-24(29-19-32-15-14-28(27)29)18-33-30(34)21-10-8-20(9-11-21)22-4-2-6-25(31)16-22/h2-17,19H,18H2,1H3,(H,33,34)
InChIKeyMUBBWFLVFQBBMU-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.65
Rot. Bonds6

About 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide

4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (PubChem CID 118928922) has the molecular formula C30H23FN2O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
PubChem CID118928922
Molecular FormulaC30H23FN2O2
Molecular Weight462.52 g/mol
Exact Mass462.17
IUPAC Name4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccc(-c4cccc(F)c4)cc3)c3cnccc23)c1
InChIInChI=1S/C30H23FN2O2/c1-35-26-7-3-5-23(17-26)27-13-12-24(29-19-32-15-14-28(27)29)18-33-30(34)21-10-8-20(9-11-21)22-4-2-6-25(31)16-22/h2-17,19H,18H2,1H3,(H,33,34)
InChIKeyMUBBWFLVFQBBMU-UHFFFAOYSA-N
XLogP6.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The IUPAC name of 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (CID 118928922) is 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.
What is the SMILES notation for 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The canonical SMILES for 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is COc1cccc(-c2ccc(CNC(=O)c3ccc(-c4cccc(F)c4)cc3)c3cnccc23)c1.
What is the InChIKey of 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The InChIKey is MUBBWFLVFQBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O2/c1-35-26-7-3-5-23(17-26)27-13-12-24(29-19-32-15-14-28(27)29)18-33-30(34)21-10-8-20(9-11-21)22-4-2-6-25(31)16-22/h2-17,19H,18H2,1H3,(H,33,34).
What are the key properties of 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide has a molecular weight of 462.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is sourced from PubChem (CID 118928922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).