methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate

C24H18FN3O3 — CID 20791183

IUPACmethyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C24H18FN3O3/c1-31-23(30)13-12-20-19(25)14-18-21(29)15-22(26-16-8-4-2-5-9-16)28(24(18)27-20)17-10-6-3-7-11-17/h2-15,26H,1H3/b13-12+
InChIKeySWNKMOREMWAQQA-OUKQBFOZSA-N
MW415.42 g/mol
LogP4.45
Rot. Bonds5

About methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate

methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate (PubChem CID 20791183) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate
PubChem CID20791183
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Namemethyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C24H18FN3O3/c1-31-23(30)13-12-20-19(25)14-18-21(29)15-22(26-16-8-4-2-5-9-16)28(24(18)27-20)17-10-6-3-7-11-17/h2-15,26H,1H3/b13-12+
InChIKeySWNKMOREMWAQQA-OUKQBFOZSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate (CID 20791183) is methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate is COC(=O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.
What is the InChIKey of methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate?
The InChIKey is SWNKMOREMWAQQA-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H18FN3O3/c1-31-23(30)13-12-20-19(25)14-18-21(29)15-22(26-16-8-4-2-5-9-16)28(24(18)27-20)17-10-6-3-7-11-17/h2-15,26H,1H3/b13-12+.
What are the key properties of methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate?
methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate has a molecular weight of 415.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate is sourced from PubChem (CID 20791183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).