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

C23H19FN4O8 — CID 22346325

IUPAC2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(N(C)C(=O)C(=O)OC)c2cccnc12
InChIInChI=1S/C23H19FN4O8/c1-28(20(30)21(31)34-2)18-14-5-4-10-25-15(14)17(36-23(33)22(32)35-3)16(27-18)19(29)26-11-12-6-8-13(24)9-7-12/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyVCUXXMIWYBEQKV-UHFFFAOYSA-N
MW498.42 g/mol
LogP0.91
Rot. Bonds5

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

2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate (PubChem CID 22346325) has the molecular formula C23H19FN4O8 and a molecular weight of 498.42 g/mol. Its IUPAC name is 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
PubChem CID22346325
Molecular FormulaC23H19FN4O8
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Name2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(N(C)C(=O)C(=O)OC)c2cccnc12
InChIInChI=1S/C23H19FN4O8/c1-28(20(30)21(31)34-2)18-14-5-4-10-25-15(14)17(36-23(33)22(32)35-3)16(27-18)19(29)26-11-12-6-8-13(24)9-7-12/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyVCUXXMIWYBEQKV-UHFFFAOYSA-N
XLogP0.91
TPSA154.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate (CID 22346325) is 2-O-[7-[(4-fluorophenyl)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-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate is COC(=O)C(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(N(C)C(=O)C(=O)OC)c2cccnc12.
What is the InChIKey of 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
The InChIKey is VCUXXMIWYBEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O8/c1-28(20(30)21(31)34-2)18-14-5-4-10-25-15(14)17(36-23(33)22(32)35-3)16(27-18)19(29)26-11-12-6-8-13(24)9-7-12/h4-10H,11H2,1-3H3,(H,26,29).
What are the key properties of 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate?
2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate has a molecular weight of 498.42 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[7-[(4-fluorophenyl)methylcarbamoyl]-5-[(2-methoxy-2-oxoacetyl)-methylamino]-1,6-naphthyridin-8-yl] 1-O-methyl oxalate is sourced from PubChem (CID 22346325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).