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

C25H22F3N3O3 — CID 122474119

IUPAC6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cc(N)c(F)cc4C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C25H22F3N3O3/c1-12-6-16(26)17(29)7-14(12)18-8-15-13(10-30-18)11-31(24(32)25(15)4-5-25)23-21(27)19(33-2)9-20(34-3)22(23)28/h6-10H,4-5,11,29H2,1-3H3
InChIKeyLWWCEHXQPQZJKB-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.65
Rot. Bonds4

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

6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122474119) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID122474119
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cc(N)c(F)cc4C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C25H22F3N3O3/c1-12-6-16(26)17(29)7-14(12)18-8-15-13(10-30-18)11-31(24(32)25(15)4-5-25)23-21(27)19(33-2)9-20(34-3)22(23)28/h6-10H,4-5,11,29H2,1-3H3
InChIKeyLWWCEHXQPQZJKB-UHFFFAOYSA-N
XLogP4.65
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122474119) is 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cc(N)c(F)cc4C)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is LWWCEHXQPQZJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-12-6-16(26)17(29)7-14(12)18-8-15-13(10-30-18)11-31(24(32)25(15)4-5-25)23-21(27)19(33-2)9-20(34-3)22(23)28/h6-10H,4-5,11,29H2,1-3H3.
What are the key properties of 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 469.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-4-fluoro-2-methylphenyl)-2-(2,6-difluoro-3,5-dimethoxyphenyl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).