3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid

C27H32FN4O7P — CID 69178136

IUPAC3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCC2=O)c1=O)P(=O)(O)O
InChIInChI=1S/C27H32FN4O7P/c1-3-27(4-2,40(37,38)39)30-25(35)22-24(34)23-20(32(26(22)36)13-12-31-11-5-6-21(31)33)15-18(16-29-23)14-17-7-9-19(28)10-8-17/h7-10,15-16,34H,3-6,11-14H2,1-2H3,(H,30,35)(H2,37,38,39)
InChIKeyBIOBTDKRUFUCIZ-UHFFFAOYSA-N
MW574.55 g/mol
LogP2.88
Rot. Bonds10

About 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid

3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid (PubChem CID 69178136) has the molecular formula C27H32FN4O7P and a molecular weight of 574.55 g/mol. Its IUPAC name is 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid
PubChem CID69178136
Molecular FormulaC27H32FN4O7P
Molecular Weight574.55 g/mol
Exact Mass574.20
IUPAC Name3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCC2=O)c1=O)P(=O)(O)O
InChIInChI=1S/C27H32FN4O7P/c1-3-27(4-2,40(37,38)39)30-25(35)22-24(34)23-20(32(26(22)36)13-12-31-11-5-6-21(31)33)15-18(16-29-23)14-17-7-9-19(28)10-8-17/h7-10,15-16,34H,3-6,11-14H2,1-2H3,(H,30,35)(H2,37,38,39)
InChIKeyBIOBTDKRUFUCIZ-UHFFFAOYSA-N
XLogP2.88
TPSA162.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid (CID 69178136) is 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid is CCC(CC)(NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCC2=O)c1=O)P(=O)(O)O.
What is the InChIKey of 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid?
The InChIKey is BIOBTDKRUFUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN4O7P/c1-3-27(4-2,40(37,38)39)30-25(35)22-24(34)23-20(32(26(22)36)13-12-31-11-5-6-21(31)33)15-18(16-29-23)14-17-7-9-19(28)10-8-17/h7-10,15-16,34H,3-6,11-14H2,1-2H3,(H,30,35)(H2,37,38,39).
What are the key properties of 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid?
3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid has a molecular weight of 574.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 69178136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).