benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate

C31H33FN4O6 — CID 86612792

IUPACbenzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate
SMILESCC(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN(C)C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O6/c1-20(37)17-34-29(39)26-28(38)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)40)14-6-13-35(2)31(41)42-19-22-7-4-3-5-8-22/h3-5,7-12,16,18,20,37-38H,6,13-15,17,19H2,1-2H3,(H,34,39)
InChIKeyPFIPVXDGAOTXEU-UHFFFAOYSA-N
MW576.63 g/mol
LogP3.60
Rot. Bonds11

About benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate

benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate (PubChem CID 86612792) has the molecular formula C31H33FN4O6 and a molecular weight of 576.63 g/mol. Its IUPAC name is benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate
PubChem CID86612792
Molecular FormulaC31H33FN4O6
Molecular Weight576.63 g/mol
Exact Mass576.24
IUPAC Namebenzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate
SMILESCC(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN(C)C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O6/c1-20(37)17-34-29(39)26-28(38)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)40)14-6-13-35(2)31(41)42-19-22-7-4-3-5-8-22/h3-5,7-12,16,18,20,37-38H,6,13-15,17,19H2,1-2H3,(H,34,39)
InChIKeyPFIPVXDGAOTXEU-UHFFFAOYSA-N
XLogP3.60
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.63
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate (CID 86612792) is benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate is CC(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN(C)C(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate?
The InChIKey is PFIPVXDGAOTXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O6/c1-20(37)17-34-29(39)26-28(38)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)40)14-6-13-35(2)31(41)42-19-22-7-4-3-5-8-22/h3-5,7-12,16,18,20,37-38H,6,13-15,17,19H2,1-2H3,(H,34,39).
What are the key properties of benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate?
benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 576.63 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxypropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 86612792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).