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

C27H32FN5O6 — CID 131741112

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

methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate (PubChem CID 131741112) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate
• PubChem CID: 131741112
• Molecular Formula: C27H32FN5O6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.23
• IUPAC Name: methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NCCn1c(=O)c(C(=O)NCCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C27H32FN5O6/c1-38-27(37)30-8-10-33-21-16-19(15-18-3-5-20(28)6-4-18)17-31-23(21)24(34)22(26(33)36)25(35)29-7-2-9-32-11-13-39-14-12-32/h3-6,16-17,34H,2,7-15H2,1H3,(H,29,35)(H,30,37)
• InChIKey: JKUGRYSOFGZGPR-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
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 methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate (CID 131741112) is methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate is COC(=O)NCCn1c(=O)c(C(=O)NCCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21.

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

The InChIKey is JKUGRYSOFGZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-38-27(37)30-8-10-33-21-16-19(15-18-3-5-20(28)6-4-18)17-31-23(21)24(34)22(26(33)36)25(35)29-7-2-9-32-11-13-39-14-12-32/h3-6,16-17,34H,2,7-15H2,1H3,(H,29,35)(H,30,37).

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

methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate has a molecular weight of 541.58 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-morpholin-4-ylpropylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]ethyl]carbamate is sourced from PubChem (CID 131741112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).