[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate

C30H31FN4O7 — CID 158943956

IUPAC[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate
SMILESCOC[C@@H](Cn1c(=O)cnn(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O)OC(C)=O
InChIInChI=1S/C30H31FN4O7/c1-18-5-10-23(35-30(40)34(29(39)14-32-35)15-24(17-41-4)42-19(2)36)11-21(18)12-27(37)26-16-33(3)28(38)13-25(26)20-6-8-22(31)9-7-20/h5-11,14,16,24-25H,12-13,15,17H2,1-4H3/t24-,25+/m1/s1
InChIKeyJKPBJJQIPHINIG-RPBOFIJWSA-N
MW578.60 g/mol
LogP2.06
Rot. Bonds10

About [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate

[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate (PubChem CID 158943956) has the molecular formula C30H31FN4O7 and a molecular weight of 578.60 g/mol. Its IUPAC name is [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate
PubChem CID158943956
Molecular FormulaC30H31FN4O7
Molecular Weight578.60 g/mol
Exact Mass578.22
IUPAC Name[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate
SMILESCOC[C@@H](Cn1c(=O)cnn(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O)OC(C)=O
InChIInChI=1S/C30H31FN4O7/c1-18-5-10-23(35-30(40)34(29(39)14-32-35)15-24(17-41-4)42-19(2)36)11-21(18)12-27(37)26-16-33(3)28(38)13-25(26)20-6-8-22(31)9-7-20/h5-11,14,16,24-25H,12-13,15,17H2,1-4H3/t24-,25+/m1/s1
InChIKeyJKPBJJQIPHINIG-RPBOFIJWSA-N
XLogP2.06
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate (CID 158943956) is [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate is COC[C@@H](Cn1c(=O)cnn(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O)OC(C)=O.
What is the InChIKey of [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate?
The InChIKey is JKPBJJQIPHINIG-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31FN4O7/c1-18-5-10-23(35-30(40)34(29(39)14-32-35)15-24(17-41-4)42-19(2)36)11-21(18)12-27(37)26-16-33(3)28(38)13-25(26)20-6-8-22(31)9-7-20/h5-11,14,16,24-25H,12-13,15,17H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate?
[(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate has a molecular weight of 578.60 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[3-[2-[(4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-2-oxoethyl]-4-methylphenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-3-methoxypropan-2-yl] acetate is sourced from PubChem (CID 158943956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).