1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one

C20H18F3N3O — CID 170178119

IUPAC1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one
SMILESC/N=C1\NC(=O)C2(CC(C)(C)c3ccccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N3O/c1-18(2)10-19(13-7-5-4-6-12(13)18)15-11(16(24-3)26-17(19)27)8-9-14(25-15)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,26,27)
InChIKeyCZJALEAWJBAIAW-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.57
Rot. Bonds

About 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one

1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one (PubChem CID 170178119) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one.

Molecular Properties

Compound Name1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one
PubChem CID170178119
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one
SMILESC/N=C1\NC(=O)C2(CC(C)(C)c3ccccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N3O/c1-18(2)10-19(13-7-5-4-6-12(13)18)15-11(16(24-3)26-17(19)27)8-9-14(25-15)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,26,27)
InChIKeyCZJALEAWJBAIAW-UHFFFAOYSA-N
XLogP3.57
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one?
The IUPAC name of 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one (CID 170178119) is 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one.
What is the SMILES notation for 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one?
The canonical SMILES for 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one is C/N=C1\NC(=O)C2(CC(C)(C)c3ccccc32)c2nc(C(F)(F)F)ccc21.
What is the InChIKey of 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one?
The InChIKey is CZJALEAWJBAIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-18(2)10-19(13-7-5-4-6-12(13)18)15-11(16(24-3)26-17(19)27)8-9-14(25-15)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,26,27).
What are the key properties of 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one?
1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one has a molecular weight of 373.38 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one is sourced from PubChem (CID 170178119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).