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

C26H29FN4O6 — CID 167335696

IUPACmethyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C26H29FN4O6/c1-26(2,25(35)36-3)29-23(33)20-21(32)19-14-17(16-4-6-18(27)7-5-16)15-28-22(19)31(24(20)34)9-8-30-10-12-37-13-11-30/h4-7,14-15,32H,8-13H2,1-3H3,(H,29,33)
InChIKeyKDWUGMLLYXGUDP-UHFFFAOYSA-N
MW512.54 g/mol
LogP1.92
Rot. Bonds7

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

methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 167335696) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID167335696
Molecular FormulaC26H29FN4O6
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Namemethyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C26H29FN4O6/c1-26(2,25(35)36-3)29-23(33)20-21(32)19-14-17(16-4-6-18(27)7-5-16)15-28-22(19)31(24(20)34)9-8-30-10-12-37-13-11-30/h4-7,14-15,32H,8-13H2,1-3H3,(H,29,33)
InChIKeyKDWUGMLLYXGUDP-UHFFFAOYSA-N
XLogP1.92
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate (CID 167335696) is methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2n(CCN2CCOCC2)c1=O.
What is the InChIKey of methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is KDWUGMLLYXGUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6/c1-26(2,25(35)36-3)29-23(33)20-21(32)19-14-17(16-4-6-18(27)7-5-16)15-28-22(19)31(24(20)34)9-8-30-10-12-37-13-11-30/h4-7,14-15,32H,8-13H2,1-3H3,(H,29,33).
What are the key properties of methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 512.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 167335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).