methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

C26H25FN2O3 — CID 118719867

IUPACmethyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H25FN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3/t16-,24+/m0/s1
InChIKeyLOCYBPVGKQMTII-UPCLLVRISA-N
MW432.50 g/mol
LogP5.58
Rot. Bonds4

About methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 118719867) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID118719867
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H25FN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3/t16-,24+/m0/s1
InChIKeyLOCYBPVGKQMTII-UPCLLVRISA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 118719867) is methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is LOCYBPVGKQMTII-UPCLLVRISA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3/t16-,24+/m0/s1.
What are the key properties of methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 432.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 118719867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).