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

C31H33FN4O5 — CID 91088638

IUPACbenzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate
SMILESCC(C)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN(C)C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O5/c1-20(2)17-34-29(38)26-28(37)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)39)14-13-35(3)31(40)41-19-22-7-5-4-6-8-22/h4-12,16,18,20,37H,13-15,17,19H2,1-3H3,(H,34,38)
InChIKeyRGHSMQJPDYORTD-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.49
Rot. Bonds10

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

benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 91088638) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate
PubChem CID91088638
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Namebenzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate
SMILESCC(C)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN(C)C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O5/c1-20(2)17-34-29(38)26-28(37)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)39)14-13-35(3)31(40)41-19-22-7-5-4-6-8-22/h4-12,16,18,20,37H,13-15,17,19H2,1-3H3,(H,34,38)
InChIKeyRGHSMQJPDYORTD-UHFFFAOYSA-N
XLogP4.49
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate (CID 91088638) is benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate is CC(C)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN(C)C(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is RGHSMQJPDYORTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-20(2)17-34-29(38)26-28(37)27-25(16-23(18-33-27)15-21-9-11-24(32)12-10-21)36(30(26)39)14-13-35(3)31(40)41-19-22-7-5-4-6-8-22/h4-12,16,18,20,37H,13-15,17,19H2,1-3H3,(H,34,38).
What are the key properties of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?
benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 560.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 91088638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).