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

C30H23FN2O2 — CID 130446665

IUPAC3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-c4cccc(F)c4)c3)c3cnccc23)c1
InChIInChI=1S/C30H23FN2O2/c1-35-26-10-4-7-22(17-26)27-12-11-24(29-19-32-14-13-28(27)29)18-33-30(34)23-8-2-5-20(15-23)21-6-3-9-25(31)16-21/h2-17,19H,18H2,1H3,(H,33,34)
InChIKeyFGDWZDQSQYZTIC-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.65
Rot. Bonds6

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

3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (PubChem CID 130446665) has the molecular formula C30H23FN2O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
PubChem CID130446665
Molecular FormulaC30H23FN2O2
Molecular Weight462.52 g/mol
Exact Mass462.17
IUPAC Name3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc(-c4cccc(F)c4)c3)c3cnccc23)c1
InChIInChI=1S/C30H23FN2O2/c1-35-26-10-4-7-22(17-26)27-12-11-24(29-19-32-14-13-28(27)29)18-33-30(34)23-8-2-5-20(15-23)21-6-3-9-25(31)16-21/h2-17,19H,18H2,1H3,(H,33,34)
InChIKeyFGDWZDQSQYZTIC-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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Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
Ave-0118
CID 9811357
Wwl70
CID 17759121
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide (CID 130446665) is 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is COc1cccc(-c2ccc(CNC(=O)c3cccc(-c4cccc(F)c4)c3)c3cnccc23)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The InChIKey is FGDWZDQSQYZTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O2/c1-35-26-10-4-7-22(17-26)27-12-11-24(29-19-32-14-13-28(27)29)18-33-30(34)23-8-2-5-20(15-23)21-6-3-9-25(31)16-21/h2-17,19H,18H2,1H3,(H,33,34).
What are the key properties of 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide?
3-(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 3-(3-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide is sourced from PubChem (CID 130446665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).