(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C25H26FNO5 — CID 6439434

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H26FNO5/c1-15(2)27-22(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)32/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m1/s1
InChIKeyPUQLHROJADTIIH-MCBHFWOFSA-N
MW439.48 g/mol
LogP3.99
Rot. Bonds8

About (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 6439434) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID6439434
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H26FNO5/c1-15(2)27-22(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)32/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m1/s1
InChIKeyPUQLHROJADTIIH-MCBHFWOFSA-N
XLogP3.99
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 6439434) is (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PUQLHROJADTIIH-MCBHFWOFSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-15(2)27-22(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)32/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 439.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 6439434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).