2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid

C25H27FN4O6 — CID 167335695

IUPAC2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O)C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-25(2,24(34)35)28-22(32)19-20(31)18-13-16(15-3-5-17(26)6-4-15)14-27-21(18)30(23(19)33)8-7-29-9-11-36-12-10-29/h3-6,13-14,31H,7-12H2,1-2H3,(H,28,32)(H,34,35)
InChIKeyYLZVYTYVMAAQSD-UHFFFAOYSA-N
MW498.51 g/mol
LogP1.83
Rot. Bonds7

About 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid

2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 167335695) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID167335695
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O)C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-25(2,24(34)35)28-22(32)19-20(31)18-13-16(15-3-5-17(26)6-4-15)14-27-21(18)30(23(19)33)8-7-29-9-11-36-12-10-29/h3-6,13-14,31H,7-12H2,1-2H3,(H,28,32)(H,34,35)
InChIKeyYLZVYTYVMAAQSD-UHFFFAOYSA-N
XLogP1.83
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid (CID 167335695) is 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O)C(=O)O.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is YLZVYTYVMAAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-25(2,24(34)35)28-22(32)19-20(31)18-13-16(15-3-5-17(26)6-4-15)14-27-21(18)30(23(19)33)8-7-29-9-11-36-12-10-29/h3-6,13-14,31H,7-12H2,1-2H3,(H,28,32)(H,34,35).
What are the key properties of 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 498.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 167335695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).