6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C112H121F4N5O13 — CID 158899836

IUPAC6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc2c1.CC(C)c1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.COCc1c(N(C)C)nc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)c(C(C)C)c1
InChIInChI=1S/C28H37FN2O4.3C28H28FNO3/c1-16(2)22-12-18(8-11-24(22)29)26-21(10-9-20-13-19(32)14-25(33)35-20)27(17(3)4)30-28(31(5)6)23(26)15-34-7;1-16(2)19-7-12-25-24(13-19)27(17-5-8-20(29)9-6-17)23(28(30-25)18-3-4-18)11-10-22-14-21(31)15-26(32)33-22;1-16(2)19-7-11-23-25(13-19)30-28(18-3-4-18)24(27(23)17-5-8-20(29)9-6-17)12-10-22-14-21(31)15-26(32)33-22;1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20/h8-12,16-17,19-20,32H,13-15H2,1-7H3;2*5-13,16,18,21-22,31H,3-4,14-15H2,1-2H3;3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3/b10-9+;11-10+;12-10+;11-10+
InChIKeyJFHHIQRWBHSOML-CEIGKONQSA-N
MW1821.21 g/mol
LogP23.79
Rot. Bonds23

About 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 158899836) has the molecular formula C112H121F4N5O13 and a molecular weight of 1821.21 g/mol. Its IUPAC name is 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID158899836
Molecular FormulaC112H121F4N5O13
Molecular Weight1821.21 g/mol
Exact Mass1819.89
IUPAC Name6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc2c1.CC(C)c1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.COCc1c(N(C)C)nc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)c(C(C)C)c1
InChIInChI=1S/C28H37FN2O4.3C28H28FNO3/c1-16(2)22-12-18(8-11-24(22)29)26-21(10-9-20-13-19(32)14-25(33)35-20)27(17(3)4)30-28(31(5)6)23(26)15-34-7;1-16(2)19-7-12-25-24(13-19)27(17-5-8-20(29)9-6-17)23(28(30-25)18-3-4-18)11-10-22-14-21(31)15-26(32)33-22;1-16(2)19-7-11-23-25(13-19)30-28(18-3-4-18)24(27(23)17-5-8-20(29)9-6-17)12-10-22-14-21(31)15-26(32)33-22;1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20/h8-12,16-17,19-20,32H,13-15H2,1-7H3;2*5-13,16,18,21-22,31H,3-4,14-15H2,1-2H3;3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3/b10-9+;11-10+;12-10+;11-10+
InChIKeyJFHHIQRWBHSOML-CEIGKONQSA-N
XLogP23.79
TPSA250.15 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.21
LogP ≤ 523.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 159122786
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 90942291
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 59768004
1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one
CID 67869276
6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70414341
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 46227470
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 158899836) is 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc2c1.CC(C)c1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.COCc1c(N(C)C)nc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)c(C(C)C)c1.
What is the InChIKey of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is JFHHIQRWBHSOML-CEIGKONQSA-N. The full InChI is InChI=1S/C28H37FN2O4.3C28H28FNO3/c1-16(2)22-12-18(8-11-24(22)29)26-21(10-9-20-13-19(32)14-25(33)35-20)27(17(3)4)30-28(31(5)6)23(26)15-34-7;1-16(2)19-7-12-25-24(13-19)27(17-5-8-20(29)9-6-17)23(28(30-25)18-3-4-18)11-10-22-14-21(31)15-26(32)33-22;1-16(2)19-7-11-23-25(13-19)30-28(18-3-4-18)24(27(23)17-5-8-20(29)9-6-17)12-10-22-14-21(31)15-26(32)33-22;1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20/h8-12,16-17,19-20,32H,13-15H2,1-7H3;2*5-13,16,18,21-22,31H,3-4,14-15H2,1-2H3;3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3/b10-9+;11-10+;12-10+;11-10+.
What are the key properties of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 1821.21 g/mol, XLogP of 23.79, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 158899836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).