3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C31H28F2N4O5S — CID 67391588

IUPAC3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C31H28F2N4O5S/c1-36-25(38)11-8-19-13-21(16-34-29(19)36)23-10-9-22(42-17-32)15-24(23)27-28(33)43-31(35-27)37(2)30(41)20(14-26(39)40)12-18-6-4-3-5-7-18/h3-7,9-10,13,15-16,20H,8,11-12,14,17H2,1-2H3,(H,39,40)
InChIKeyRFLFEPMCBUQMJV-UHFFFAOYSA-N
MW606.65 g/mol
LogP5.52
Rot. Bonds10

About 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67391588) has the molecular formula C31H28F2N4O5S and a molecular weight of 606.65 g/mol. Its IUPAC name is 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67391588
Molecular FormulaC31H28F2N4O5S
Molecular Weight606.65 g/mol
Exact Mass606.17
IUPAC Name3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C31H28F2N4O5S/c1-36-25(38)11-8-19-13-21(16-34-29(19)36)23-10-9-22(42-17-32)15-24(23)27-28(33)43-31(35-27)37(2)30(41)20(14-26(39)40)12-18-6-4-3-5-7-18/h3-7,9-10,13,15-16,20H,8,11-12,14,17H2,1-2H3,(H,39,40)
InChIKeyRFLFEPMCBUQMJV-UHFFFAOYSA-N
XLogP5.52
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67391588) is 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1.
What is the InChIKey of 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is RFLFEPMCBUQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5S/c1-36-25(38)11-8-19-13-21(16-34-29(19)36)23-10-9-22(42-17-32)15-24(23)27-28(33)43-31(35-27)37(2)30(41)20(14-26(39)40)12-18-6-4-3-5-7-18/h3-7,9-10,13,15-16,20H,8,11-12,14,17H2,1-2H3,(H,39,40).
What are the key properties of 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 606.65 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).