(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide

C32H27FN2O2 — CID 118916586

IUPAC(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H](C)c3ccc(-c4ccccc4)c(F)c3)c3cnccc23)c1
InChIInChI=1S/C32H27FN2O2/c1-21(23-11-14-28(31(33)18-23)22-7-4-3-5-8-22)32(36)35-19-25-12-13-27(29-15-16-34-20-30(25)29)24-9-6-10-26(17-24)37-2/h3-18,20-21H,19H2,1-2H3,(H,35,36)/t21-/m1/s1
InChIKeyRMKBTIFCJOYBQD-OAQYLSRUSA-N
MW490.58 g/mol
LogP7.14
Rot. Bonds7

About (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide

(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (PubChem CID 118916586) has the molecular formula C32H27FN2O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
PubChem CID118916586
Molecular FormulaC32H27FN2O2
Molecular Weight490.58 g/mol
Exact Mass490.21
IUPAC Name(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H](C)c3ccc(-c4ccccc4)c(F)c3)c3cnccc23)c1
InChIInChI=1S/C32H27FN2O2/c1-21(23-11-14-28(31(33)18-23)22-7-4-3-5-8-22)32(36)35-19-25-12-13-27(29-15-16-34-20-30(25)29)24-9-6-10-26(17-24)37-2/h3-18,20-21H,19H2,1-2H3,(H,35,36)/t21-/m1/s1
InChIKeyRMKBTIFCJOYBQD-OAQYLSRUSA-N
XLogP7.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (CID 118916586) is (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide is COc1cccc(-c2ccc(CNC(=O)[C@H](C)c3ccc(-c4ccccc4)c(F)c3)c3cnccc23)c1.
What is the InChIKey of (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The InChIKey is RMKBTIFCJOYBQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H27FN2O2/c1-21(23-11-14-28(31(33)18-23)22-7-4-3-5-8-22)32(36)35-19-25-12-13-27(29-15-16-34-20-30(25)29)24-9-6-10-26(17-24)37-2/h3-18,20-21H,19H2,1-2H3,(H,35,36)/t21-/m1/s1.
What are the key properties of (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide has a molecular weight of 490.58 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-fluoro-4-phenylphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide is sourced from PubChem (CID 118916586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).