2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide

C31H31FN2O3 — CID 123589953

IUPAC2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide
SMILESCC(=O)CCCCc1cc2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C31H31FN2O3/c1-21(35)8-6-7-11-28-19-26-18-25(30(36)33-22(2)24-12-15-27(32)16-13-24)14-17-29(26)31(37)34(28)20-23-9-4-3-5-10-23/h3-5,9-10,12-19,22H,6-8,11,20H2,1-2H3,(H,33,36)
InChIKeyOEKAFYIFTNJOLK-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.98
Rot. Bonds10

About 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide

2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide (PubChem CID 123589953) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide
PubChem CID123589953
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Name2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide
SMILESCC(=O)CCCCc1cc2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C31H31FN2O3/c1-21(35)8-6-7-11-28-19-26-18-25(30(36)33-22(2)24-12-15-27(32)16-13-24)14-17-29(26)31(37)34(28)20-23-9-4-3-5-10-23/h3-5,9-10,12-19,22H,6-8,11,20H2,1-2H3,(H,33,36)
InChIKeyOEKAFYIFTNJOLK-UHFFFAOYSA-N
XLogP5.98
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide?
The IUPAC name of 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide (CID 123589953) is 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide is CC(=O)CCCCc1cc2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide?
The InChIKey is OEKAFYIFTNJOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-21(35)8-6-7-11-28-19-26-18-25(30(36)33-22(2)24-12-15-27(32)16-13-24)14-17-29(26)31(37)34(28)20-23-9-4-3-5-10-23/h3-5,9-10,12-19,22H,6-8,11,20H2,1-2H3,(H,33,36).
What are the key properties of 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide?
2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 123589953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).