methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate

C24H24FNO4 — CID 57221088

IUPACmethyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate
SMILESCCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C24H24FNO4/c1-3-14-26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)15-22(28)30-2)19-6-4-5-7-21(19)24(26)29/h4-13,18,27H,3,14-15H2,1-2H3/t18-/m1/s1
InChIKeyARNPBOMGMJMYNY-GOSISDBHSA-N
MW409.46 g/mol
LogP4.15
Rot. Bonds7

About methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate

methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate (PubChem CID 57221088) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate
PubChem CID57221088
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Namemethyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate
SMILESCCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C24H24FNO4/c1-3-14-26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)15-22(28)30-2)19-6-4-5-7-21(19)24(26)29/h4-13,18,27H,3,14-15H2,1-2H3/t18-/m1/s1
InChIKeyARNPBOMGMJMYNY-GOSISDBHSA-N
XLogP4.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The IUPAC name of methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate (CID 57221088) is methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate.
What is the SMILES notation for methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The canonical SMILES for methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate is CCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The InChIKey is ARNPBOMGMJMYNY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-3-14-26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)15-22(28)30-2)19-6-4-5-7-21(19)24(26)29/h4-13,18,27H,3,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate has a molecular weight of 409.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate is sourced from PubChem (CID 57221088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).