5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one

C17H13F3N4O — CID 170178075

IUPAC5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O/c1-21-14-9-4-5-12(17(18,19)20)23-13(9)16(15(25)24-14)7-6-11-10(16)3-2-8-22-11/h2-5,8H,6-7H2,1H3,(H,21,24,25)
InChIKeyWOBUJINOXXZJRR-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.23
Rot. Bonds

About 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one

5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one (PubChem CID 170178075) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one.

Molecular Properties

Compound Name5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
PubChem CID170178075
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O/c1-21-14-9-4-5-12(17(18,19)20)23-13(9)16(15(25)24-14)7-6-11-10(16)3-2-8-22-11/h2-5,8H,6-7H2,1H3,(H,21,24,25)
InChIKeyWOBUJINOXXZJRR-UHFFFAOYSA-N
XLogP2.23
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one?
The IUPAC name of 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one (CID 170178075) is 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one.
What is the SMILES notation for 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one?
The canonical SMILES for 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one is C/N=C1\NC(=O)C2(CCc3ncccc32)c2nc(C(F)(F)F)ccc21.
What is the InChIKey of 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one?
The InChIKey is WOBUJINOXXZJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-21-14-9-4-5-12(17(18,19)20)23-13(9)16(15(25)24-14)7-6-11-10(16)3-2-8-22-11/h2-5,8H,6-7H2,1H3,(H,21,24,25).
What are the key properties of 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one?
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one has a molecular weight of 346.31 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one is sourced from PubChem (CID 170178075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).