2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate

C25H22FN5O9 — CID 142808059

IUPAC2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
SMILESCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N(C)C(=O)C(=O)OC)c2cccnc2c1OC(=O)C(=O)OC
InChIInChI=1S/C25H22FN5O9/c1-27-20(32)15-10-13(26)8-7-12(15)11-29-21(33)17-18(40-25(37)24(36)39-4)16-14(6-5-9-28-16)19(30-17)31(2)22(34)23(35)38-3/h5-10H,11H2,1-4H3,(H,27,32)(H,29,33)
InChIKeyMGUONSGUSROFFE-UHFFFAOYSA-N
MW555.48 g/mol
LogP0.27
Rot. Bonds6

About 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate

2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate (PubChem CID 142808059) has the molecular formula C25H22FN5O9 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
PubChem CID142808059
Molecular FormulaC25H22FN5O9
Molecular Weight555.48 g/mol
Exact Mass555.14
IUPAC Name2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
SMILESCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N(C)C(=O)C(=O)OC)c2cccnc2c1OC(=O)C(=O)OC
InChIInChI=1S/C25H22FN5O9/c1-27-20(32)15-10-13(26)8-7-12(15)11-29-21(33)17-18(40-25(37)24(36)39-4)16-14(6-5-9-28-16)19(30-17)31(2)22(34)23(35)38-3/h5-10H,11H2,1-4H3,(H,27,32)(H,29,33)
InChIKeyMGUONSGUSROFFE-UHFFFAOYSA-N
XLogP0.27
TPSA183.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate with MolForge

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Related Compounds

sodium 7-[(2-carbamoyl-4-fluorophenyl)methylcarbamoyl]-5-[methyl(methylsulfonyl)amino]-1,6-naphthyridin-8-olate
CID 69180145
N'-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxyquinolin-5-yl]-N,N,N'-trimethyloxamide
CID 45481699
5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91064326
N-[(2,5-difluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 55225527
N-[(2,5-difluorophenyl)methyl]-2-fluoropyridine-3-carboxamide
CID 107363072
N-[(2,4-difluorophenyl)methyl]-2-(methylamino)pyridine-3-carboxamide
CID 62229094
5-[2-(dimethylamino)-2-oxoethoxy]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346292
2-amino-8-methoxy-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444945
5-fluoro-2-iodo-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]benzamide
CID 60616344
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
7-fluoro-N-(naphthalen-1-ylmethyl)quinoxaline-5-carboxamide
CID 112845243
N-methyl-2-[methyl(naphthalen-1-ylmethyl)amino]pyridine-3-carboxamide
CID 133318528

Frequently Asked Questions

What is the IUPAC name of 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate (CID 142808059) is 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate is CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N(C)C(=O)C(=O)OC)c2cccnc2c1OC(=O)C(=O)OC.
What is the InChIKey of 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The InChIKey is MGUONSGUSROFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O9/c1-27-20(32)15-10-13(26)8-7-12(15)11-29-21(33)17-18(40-25(37)24(36)39-4)16-14(6-5-9-28-16)19(30-17)31(2)22(34)23(35)38-3/h5-10H,11H2,1-4H3,(H,27,32)(H,29,33).
What are the key properties of 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate has a molecular weight of 555.48 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[7-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate is sourced from PubChem (CID 142808059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).