methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate

C20H19F2N4O6+ — CID 135567240

IUPACmethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate
SMILESCOC(=O)C/N=C1\c2ccc(OC)[nH+]c2N(O)C(=O)C1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,16,30H,8-9H2,1-2H3,(H,24,28)/p+1/b23-17+
InChIKeyVCQAVDLCPMBXTG-HAVVHWLPSA-O
MW449.39 g/mol
LogP0.42
Rot. Bonds6

About methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate

methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate (PubChem CID 135567240) has the molecular formula C20H19F2N4O6+ and a molecular weight of 449.39 g/mol. Its IUPAC name is methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate
PubChem CID135567240
Molecular FormulaC20H19F2N4O6+
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Namemethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate
SMILESCOC(=O)C/N=C1\c2ccc(OC)[nH+]c2N(O)C(=O)C1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,16,30H,8-9H2,1-2H3,(H,24,28)/p+1/b23-17+
InChIKeyVCQAVDLCPMBXTG-HAVVHWLPSA-O
XLogP0.42
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate?
The IUPAC name of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate (CID 135567240) is methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate is COC(=O)C/N=C1\c2ccc(OC)[nH+]c2N(O)C(=O)C1C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate?
The InChIKey is VCQAVDLCPMBXTG-HAVVHWLPSA-O. The full InChI is InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,16,30H,8-9H2,1-2H3,(H,24,28)/p+1/b23-17+.
What are the key properties of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate?
methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate has a molecular weight of 449.39 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-7-methoxy-2-oxo-1,8-naphthyridin-8-ium-4-ylidene]amino]acetate is sourced from PubChem (CID 135567240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).