(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid

C30H26FNO5 — CID 19778159

IUPAC(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESO=C(O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(CCc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C30H26FNO5/c31-22-12-10-21(11-13-22)29-26(15-14-23(33)18-24(34)19-28(35)36)25-8-4-5-9-27(25)30(37)32(29)17-16-20-6-2-1-3-7-20/h1-15,23,33H,16-19H2,(H,35,36)/b15-14+
InChIKeyBERSKMKNYYJELN-CCEZHUSRSA-N
MW499.54 g/mol
LogP4.86
Rot. Bonds10

About (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid

(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 19778159) has the molecular formula C30H26FNO5 and a molecular weight of 499.54 g/mol. Its IUPAC name is (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID19778159
Molecular FormulaC30H26FNO5
Molecular Weight499.54 g/mol
Exact Mass499.18
IUPAC Name(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESO=C(O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(CCc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C30H26FNO5/c31-22-12-10-21(11-13-22)29-26(15-14-23(33)18-24(34)19-28(35)36)25-8-4-5-9-27(25)30(37)32(29)17-16-20-6-2-1-3-7-20/h1-15,23,33H,16-19H2,(H,35,36)/b15-14+
InChIKeyBERSKMKNYYJELN-CCEZHUSRSA-N
XLogP4.86
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 19778159) is (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid is O=C(O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(CCc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is BERSKMKNYYJELN-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H26FNO5/c31-22-12-10-21(11-13-22)29-26(15-14-23(33)18-24(34)19-28(35)36)25-8-4-5-9-27(25)30(37)32(29)17-16-20-6-2-1-3-7-20/h1-15,23,33H,16-19H2,(H,35,36)/b15-14+.
What are the key properties of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 499.54 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 19778159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).