2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C24H20F3N3O3 — CID 86301312

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(Nc4cccc(F)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C24H20F3N3O3/c1-32-17-10-18(33-2)21(27)22(20(17)26)30-12-13-11-28-19(29-15-5-3-4-14(25)8-15)9-16(13)24(6-7-24)23(30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H,28,29)
InChIKeyUNVZGXGIFYPFHJ-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.84
Rot. Bonds5

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 86301312) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID86301312
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(Nc4cccc(F)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C24H20F3N3O3/c1-32-17-10-18(33-2)21(27)22(20(17)26)30-12-13-11-28-19(29-15-5-3-4-14(25)8-15)9-16(13)24(6-7-24)23(30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H,28,29)
InChIKeyUNVZGXGIFYPFHJ-UHFFFAOYSA-N
XLogP4.84
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 86301312) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(Nc4cccc(F)c4)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is UNVZGXGIFYPFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-32-17-10-18(33-2)21(27)22(20(17)26)30-12-13-11-28-19(29-15-5-3-4-14(25)8-15)9-16(13)24(6-7-24)23(30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H,28,29).
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 455.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(3-fluoroanilino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 86301312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).