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

C29H21FN2O2 — CID 118928932

IUPAC3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C29H21FN2O2/c30-24-8-2-5-20(15-24)19-4-1-7-22(14-19)29(34)32-17-23-10-11-26(21-6-3-9-25(33)16-21)27-12-13-31-18-28(23)27/h1-16,18,33H,17H2,(H,32,34)
InChIKeyPFOAIMNHNCFHDO-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.34
Rot. Bonds5

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

3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide (PubChem CID 118928932) has the molecular formula C29H21FN2O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide
PubChem CID118928932
Molecular FormulaC29H21FN2O2
Molecular Weight448.50 g/mol
Exact Mass448.16
IUPAC Name3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C29H21FN2O2/c30-24-8-2-5-20(15-24)19-4-1-7-22(14-19)29(34)32-17-23-10-11-26(21-6-3-9-25(33)16-21)27-12-13-31-18-28(23)27/h1-16,18,33H,17H2,(H,32,34)
InChIKeyPFOAIMNHNCFHDO-UHFFFAOYSA-N
XLogP6.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide (CID 118928932) is 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide is O=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide?
The InChIKey is PFOAIMNHNCFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O2/c30-24-8-2-5-20(15-24)19-4-1-7-22(14-19)29(34)32-17-23-10-11-26(21-6-3-9-25(33)16-21)27-12-13-31-18-28(23)27/h1-16,18,33H,17H2,(H,32,34).
What are the key properties of 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide?
3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide is sourced from PubChem (CID 118928932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).