[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C50H44F2N2O6 — CID 125343746

IUPAC[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C(C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)O[C@H]1CC(=O)O[C@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C50H44F2N2O6/c51-33-17-13-29(14-18-33)47-39-5-1-3-7-43(39)53-49(31-9-10-31)41(47)23-21-35(55)25-36(56)26-45(57)60-38-27-37(59-46(58)28-38)22-24-42-48(30-15-19-34(52)20-16-30)40-6-2-4-8-44(40)54-50(42)32-11-12-32/h1-8,13-24,31-32,35-38,55-56H,9-12,25-28H2/b23-21+,24-22+/t35-,36-,37-,38-/m1/s1
InChIKeyCYLBPXONXRBXAF-ALJGCWFQSA-N
MW806.91 g/mol
LogP10.00
Rot. Bonds13

About [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 125343746) has the molecular formula C50H44F2N2O6 and a molecular weight of 806.91 g/mol. Its IUPAC name is [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID125343746
Molecular FormulaC50H44F2N2O6
Molecular Weight806.91 g/mol
Exact Mass806.32
IUPAC Name[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C(C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)O[C@H]1CC(=O)O[C@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C50H44F2N2O6/c51-33-17-13-29(14-18-33)47-39-5-1-3-7-43(39)53-49(31-9-10-31)41(47)23-21-35(55)25-36(56)26-45(57)60-38-27-37(59-46(58)28-38)22-24-42-48(30-15-19-34(52)20-16-30)40-6-2-4-8-44(40)54-50(42)32-11-12-32/h1-8,13-24,31-32,35-38,55-56H,9-12,25-28H2/b23-21+,24-22+/t35-,36-,37-,38-/m1/s1
InChIKeyCYLBPXONXRBXAF-ALJGCWFQSA-N
XLogP10.00
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 11214694
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
CID 161429651
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 125343746) is [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is O=C(C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)O[C@H]1CC(=O)O[C@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)C1.
What is the InChIKey of [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is CYLBPXONXRBXAF-ALJGCWFQSA-N. The full InChI is InChI=1S/C50H44F2N2O6/c51-33-17-13-29(14-18-33)47-39-5-1-3-7-43(39)53-49(31-9-10-31)41(47)23-21-35(55)25-36(56)26-45(57)60-38-27-37(59-46(58)28-38)22-24-42-48(30-15-19-34(52)20-16-30)40-6-2-4-8-44(40)54-50(42)32-11-12-32/h1-8,13-24,31-32,35-38,55-56H,9-12,25-28H2/b23-21+,24-22+/t35-,36-,37-,38-/m1/s1.
What are the key properties of [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
[(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 806.91 g/mol, XLogP of 10.00, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-6-oxooxan-4-yl] (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 125343746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).