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

C34H38FN5O6 — CID 91365087

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

benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 91365087) has the molecular formula C34H38FN5O6 and a molecular weight of 631.71 g/mol. Its IUPAC name is benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate
• PubChem CID: 91365087
• Molecular Formula: C34H38FN5O6
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.28
• IUPAC Name: benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate
• SMILES: CN(CCn1c(=O)c(C(=O)NCCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H38FN5O6/c1-38(34(44)46-23-25-6-3-2-4-7-25)14-15-40-28-21-26(20-24-8-10-27(35)11-9-24)22-37-30(28)31(41)29(33(40)43)32(42)36-12-5-13-39-16-18-45-19-17-39/h2-4,6-11,21-22,41H,5,12-20,23H2,1H3,(H,36,42)
• InChIKey: TYIDFWZXNSNUGF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate (CID 91365087) is benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-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-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate is CN(CCn1c(=O)c(C(=O)NCCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?

The InChIKey is TYIDFWZXNSNUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O6/c1-38(34(44)46-23-25-6-3-2-4-7-25)14-15-40-28-21-26(20-24-8-10-27(35)11-9-24)22-37-30(28)31(41)29(33(40)43)32(42)36-12-5-13-39-16-18-45-19-17-39/h2-4,6-11,21-22,41H,5,12-20,23H2,1H3,(H,36,42).

What are the key properties of benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate?

benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 631.71 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 91365087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).