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

C25H26FNO5 — CID 70263614

IUPAC(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C25H26FNO5/c1-14(2)24-21(10-8-18(28)12-19(29)13-23(30)31)27-22-11-16(5-9-20(22)25(24)32)15-3-6-17(26)7-4-15/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,27,32)(H,30,31)/t18-,19-/m1/s1
InChIKeyGMXAOEMFRIFSAL-RTBURBONSA-N
MW439.48 g/mol
LogP4.06
Rot. Bonds8

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

(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 70263614) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID70263614
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C25H26FNO5/c1-14(2)24-21(10-8-18(28)12-19(29)13-23(30)31)27-22-11-16(5-9-20(22)25(24)32)15-3-6-17(26)7-4-15/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,27,32)(H,30,31)/t18-,19-/m1/s1
InChIKeyGMXAOEMFRIFSAL-RTBURBONSA-N
XLogP4.06
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 69364086
7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57311584
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70375361
(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920910
(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920882
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798210
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 70263614) is (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is GMXAOEMFRIFSAL-RTBURBONSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-14(2)24-21(10-8-18(28)12-19(29)13-23(30)31)27-22-11-16(5-9-20(22)25(24)32)15-3-6-17(26)7-4-15/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,27,32)(H,30,31)/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 439.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 70263614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).