1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H27FN2O2 — CID 158326969

IUPAC1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(C)c3)cc21
InChIInChI=1S/C26H27FN2O2/c1-16-6-5-7-19(12-16)20-8-11-25-22(14-20)24(13-17(2)29(25)18(3)30)28-23-10-9-21(27)15-26(23)31-4/h5-12,14-15,17,24,28H,13H2,1-4H3/t17-,24+/m0/s1
InChIKeyYKXIATWYCBDAEA-BXKMTCNYSA-N
MW418.51 g/mol
LogP6.11
Rot. Bonds4

About 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 158326969) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID158326969
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(C)c3)cc21
InChIInChI=1S/C26H27FN2O2/c1-16-6-5-7-19(12-16)20-8-11-25-22(14-20)24(13-17(2)29(25)18(3)30)28-23-10-9-21(27)15-26(23)31-4/h5-12,14-15,17,24,28H,13H2,1-4H3/t17-,24+/m0/s1
InChIKeyYKXIATWYCBDAEA-BXKMTCNYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 158326969) is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(C)c3)cc21.
What is the InChIKey of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YKXIATWYCBDAEA-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-16-6-5-7-19(12-16)20-8-11-25-22(14-20)24(13-17(2)29(25)18(3)30)28-23-10-9-21(27)15-26(23)31-4/h5-12,14-15,17,24,28H,13H2,1-4H3/t17-,24+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 418.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 158326969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).