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

C23H22FNO4 — CID 67856413

IUPAC(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
SMILESCCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H22FNO4/c1-2-13-25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)14-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,17,26H,2,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyCHILINKXWQMYRT-QGZVFWFLSA-N
MW395.43 g/mol
LogP4.07
Rot. Bonds7

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

(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid (PubChem CID 67856413) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid.

Molecular Properties

Compound Name(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
PubChem CID67856413
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
SMILESCCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H22FNO4/c1-2-13-25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)14-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,17,26H,2,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyCHILINKXWQMYRT-QGZVFWFLSA-N
XLogP4.07
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid?
The IUPAC name of (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid (CID 67856413) is (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid.
What is the SMILES notation for (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid?
The canonical SMILES for (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid is CCCn1c(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid?
The InChIKey is CHILINKXWQMYRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-2-13-25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)14-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,17,26H,2,13-14H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid?
(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid has a molecular weight of 395.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid is sourced from PubChem (CID 67856413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).