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

C25H24FNO4 — CID 123278158

IUPAC(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1cc2c(-c3ccc(F)cc3)cccc2nc1C1CC1
InChIInChI=1S/C25H24FNO4/c26-18-9-6-15(7-10-18)21-2-1-3-23-22(21)12-17(25(27-23)16-4-5-16)8-11-19(28)13-20(29)14-24(30)31/h1-3,6-12,16,19-20,28-29H,4-5,13-14H2,(H,30,31)/t19-,20-/m1/s1
InChIKeyKWOZZKDVIQCIHD-WOJBJXKFSA-N
MW421.47 g/mol
LogP4.52
Rot. Bonds8

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

(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 123278158) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID123278158
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1cc2c(-c3ccc(F)cc3)cccc2nc1C1CC1
InChIInChI=1S/C25H24FNO4/c26-18-9-6-15(7-10-18)21-2-1-3-23-22(21)12-17(25(27-23)16-4-5-16)8-11-19(28)13-20(29)14-24(30)31/h1-3,6-12,16,19-20,28-29H,4-5,13-14H2,(H,30,31)/t19-,20-/m1/s1
InChIKeyKWOZZKDVIQCIHD-WOJBJXKFSA-N
XLogP4.52
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 123278158) is (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)C[C@H](O)C[C@H](O)C=Cc1cc2c(-c3ccc(F)cc3)cccc2nc1C1CC1.
What is the InChIKey of (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is KWOZZKDVIQCIHD-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H24FNO4/c26-18-9-6-15(7-10-18)21-2-1-3-23-22(21)12-17(25(27-23)16-4-5-16)8-11-19(28)13-20(29)14-24(30)31/h1-3,6-12,16,19-20,28-29H,4-5,13-14H2,(H,30,31)/t19-,20-/m1/s1.
What are the key properties of (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 421.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 123278158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).