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

C23H25F2N3O4 — CID 86301307

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCOCC4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C23H25F2N3O4/c1-30-16-10-17(31-2)20(25)21(19(16)24)28-12-13-11-26-18(27-14-3-7-32-8-4-14)9-15(13)23(5-6-23)22(28)29/h9-11,14H,3-8,12H2,1-2H3,(H,26,27)
InChIKeyXCGLSKCGLBBYIN-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.55
Rot. Bonds5

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

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 86301307) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID86301307
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCOCC4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C23H25F2N3O4/c1-30-16-10-17(31-2)20(25)21(19(16)24)28-12-13-11-26-18(27-14-3-7-32-8-4-14)9-15(13)23(5-6-23)22(28)29/h9-11,14H,3-8,12H2,1-2H3,(H,26,27)
InChIKeyXCGLSKCGLBBYIN-UHFFFAOYSA-N
XLogP3.55
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 86301307) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(NC4CCOCC4)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is XCGLSKCGLBBYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-30-16-10-17(31-2)20(25)21(19(16)24)28-12-13-11-26-18(27-14-3-7-32-8-4-14)9-15(13)23(5-6-23)22(28)29/h9-11,14H,3-8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 445.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(oxan-4-ylamino)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 86301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).