ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C31H29FN2O6 — CID 42761219

IUPACethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C31H29FN2O6/c1-3-38-31(37)29-19(2)34(28(35)15-24(29)23-6-4-5-7-25(23)32)17-20-8-11-22(12-9-20)30(36)33-16-21-10-13-26-27(14-21)40-18-39-26/h4-14,24H,3,15-18H2,1-2H3,(H,33,36)
InChIKeyHVZBZXQTZPCWPV-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.84
Rot. Bonds8

About ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761219) has the molecular formula C31H29FN2O6 and a molecular weight of 544.58 g/mol. Its IUPAC name is ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761219
Molecular FormulaC31H29FN2O6
Molecular Weight544.58 g/mol
Exact Mass544.20
IUPAC Nameethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C31H29FN2O6/c1-3-38-31(37)29-19(2)34(28(35)15-24(29)23-6-4-5-7-25(23)32)17-20-8-11-22(12-9-20)30(36)33-16-21-10-13-26-27(14-21)40-18-39-26/h4-14,24H,3,15-18H2,1-2H3,(H,33,36)
InChIKeyHVZBZXQTZPCWPV-UHFFFAOYSA-N
XLogP4.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-fluorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854031
ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3469835
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5126089
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4037947
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[4-[(4-methylphenyl)carbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4637466
ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854789

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761219) is ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C(=O)CC1c1ccccc1F.
What is the InChIKey of ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is HVZBZXQTZPCWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O6/c1-3-38-31(37)29-19(2)34(28(35)15-24(29)23-6-4-5-7-25(23)32)17-20-8-11-22(12-9-20)30(36)33-16-21-10-13-26-27(14-21)40-18-39-26/h4-14,24H,3,15-18H2,1-2H3,(H,33,36).
What are the key properties of ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).