7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one

C18H13BrF3N3O — CID 170178564

IUPAC7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
SMILESC/N=C1\NC(=O)C2(CCc3c(Br)cccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C18H13BrF3N3O/c1-23-15-10-5-6-13(18(20,21)22)24-14(10)17(16(26)25-15)8-7-9-11(17)3-2-4-12(9)19/h2-6H,7-8H2,1H3,(H,23,25,26)
InChIKeyKHYPNFQDJYAPLR-UHFFFAOYSA-N
MW424.22 g/mol
LogP3.60
Rot. Bonds

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

7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one (PubChem CID 170178564) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one.

Molecular Properties

Compound Name7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
PubChem CID170178564
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC Name7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
SMILESC/N=C1\NC(=O)C2(CCc3c(Br)cccc32)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C18H13BrF3N3O/c1-23-15-10-5-6-13(18(20,21)22)24-14(10)17(16(26)25-15)8-7-9-11(17)3-2-4-12(9)19/h2-6H,7-8H2,1H3,(H,23,25,26)
InChIKeyKHYPNFQDJYAPLR-UHFFFAOYSA-N
XLogP3.60
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 53.60
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 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The IUPAC name of 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one (CID 170178564) is 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one.
What is the SMILES notation for 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The canonical SMILES for 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one is C/N=C1\NC(=O)C2(CCc3c(Br)cccc32)c2nc(C(F)(F)F)ccc21.
What is the InChIKey of 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The InChIKey is KHYPNFQDJYAPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c1-23-15-10-5-6-13(18(20,21)22)24-14(10)17(16(26)25-15)8-7-9-11(17)3-2-4-12(9)19/h2-6H,7-8H2,1H3,(H,23,25,26).
What are the key properties of 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one has a molecular weight of 424.22 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one is sourced from PubChem (CID 170178564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).