(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C26H24FNO4 — CID 90942291

IUPAC(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc2nc(C3CC3)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H24FNO4/c1-31-19-9-11-23-22(14-19)25(15-4-6-17(27)7-5-15)21(26(28-23)16-2-3-16)10-8-20-12-18(29)13-24(30)32-20/h4-11,14,16,18,20,29H,2-3,12-13H2,1H3/t18-,20-/m1/s1
InChIKeyGZBLNASRGNOKCT-UYAOXDASSA-N
MW433.48 g/mol
LogP5.01
Rot. Bonds5

About (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 90942291) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID90942291
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc2nc(C3CC3)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H24FNO4/c1-31-19-9-11-23-22(14-19)25(15-4-6-17(27)7-5-15)21(26(28-23)16-2-3-16)10-8-20-12-18(29)13-24(30)32-20/h4-11,14,16,18,20,29H,2-3,12-13H2,1H3/t18-,20-/m1/s1
InChIKeyGZBLNASRGNOKCT-UYAOXDASSA-N
XLogP5.01
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 90942291) is (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is COc1ccc2nc(C3CC3)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.
What is the InChIKey of (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GZBLNASRGNOKCT-UYAOXDASSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-31-19-9-11-23-22(14-19)25(15-4-6-17(27)7-5-15)21(26(28-23)16-2-3-16)10-8-20-12-18(29)13-24(30)32-20/h4-11,14,16,18,20,29H,2-3,12-13H2,1H3/t18-,20-/m1/s1.
What are the key properties of (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 433.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 90942291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).