methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate

C20H20F2N4O4 — CID 123431497

IUPACmethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate
SMILESCOC(=O)C(C)/N=C1\c2cccnc2N(O)CC1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C20H20F2N4O4/c1-11(20(28)30-2)25-17-14-4-3-7-23-18(14)26(29)10-15(17)19(27)24-9-12-5-6-13(21)8-16(12)22/h3-8,11,15,29H,9-10H2,1-2H3,(H,24,27)/b25-17+
InChIKeyZQLNMMUBVWJTRU-KOEQRZSOSA-N
MW418.40 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate

methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate (PubChem CID 123431497) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate
PubChem CID123431497
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Namemethyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate
SMILESCOC(=O)C(C)/N=C1\c2cccnc2N(O)CC1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C20H20F2N4O4/c1-11(20(28)30-2)25-17-14-4-3-7-23-18(14)26(29)10-15(17)19(27)24-9-12-5-6-13(21)8-16(12)22/h3-8,11,15,29H,9-10H2,1-2H3,(H,24,27)/b25-17+
InChIKeyZQLNMMUBVWJTRU-KOEQRZSOSA-N
XLogP1.85
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate?
The IUPAC name of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate (CID 123431497) is methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate?
The canonical SMILES for methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate is COC(=O)C(C)/N=C1\c2cccnc2N(O)CC1C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate?
The InChIKey is ZQLNMMUBVWJTRU-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-11(20(28)30-2)25-17-14-4-3-7-23-18(14)26(29)10-15(17)19(27)24-9-12-5-6-13(21)8-16(12)22/h3-8,11,15,29H,9-10H2,1-2H3,(H,24,27)/b25-17+.
What are the key properties of methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate?
methyl 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate has a molecular weight of 418.40 g/mol, XLogP of 1.85, 5 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-2,3-dihydro-1,8-naphthyridin-4-ylidene]amino]propanoate is sourced from PubChem (CID 123431497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).