2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid

C29H26FN3O4 — CID 67014461

IUPAC2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
SMILESCCC(NCCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C29H26FN3O4/c1-3-29(28(35)36,20-9-5-4-6-10-20)32-14-15-33-25(18-31)26(19-8-7-11-21(30)16-19)24-17-22(37-2)12-13-23(24)27(33)34/h4-13,16-17,32H,3,14-15H2,1-2H3,(H,35,36)
InChIKeyJTZLWFHBVHWECP-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.67
Rot. Bonds9

About 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid

2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid (PubChem CID 67014461) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
PubChem CID67014461
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
SMILESCCC(NCCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C29H26FN3O4/c1-3-29(28(35)36,20-9-5-4-6-10-20)32-14-15-33-25(18-31)26(19-8-7-11-21(30)16-19)24-17-22(37-2)12-13-23(24)27(33)34/h4-13,16-17,32H,3,14-15H2,1-2H3,(H,35,36)
InChIKeyJTZLWFHBVHWECP-UHFFFAOYSA-N
XLogP4.67
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid?
The IUPAC name of 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid (CID 67014461) is 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid is CCC(NCCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid?
The InChIKey is JTZLWFHBVHWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-3-29(28(35)36,20-9-5-4-6-10-20)32-14-15-33-25(18-31)26(19-8-7-11-21(30)16-19)24-17-22(37-2)12-13-23(24)27(33)34/h4-13,16-17,32H,3,14-15H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid?
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid has a molecular weight of 499.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid is sourced from PubChem (CID 67014461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).