6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane

C34H47Br2F3N6O4 — CID 159132343

IUPAC6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane
SMILESC.C.C.CC(C)(C)C(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C(N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O)C(F)(F)F
InChIInChI=1S/C17H22BrN3O2.C14H13BrF3N3O2.3CH4/c1-16(2,3)15(23)21-6-4-17(5-7-21)9-11-8-12(18)10-19-13(11)20-14(17)22;15-9-5-8-6-13(11(22)20-10(8)19-7-9)1-3-21(4-2-13)12(23)14(16,17)18;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);5,7H,1-4,6H2,(H,19,20,22);3*1H4
InChIKeyKHBAXLTWQMBLTA-UHFFFAOYSA-N
MW820.59 g/mol
LogP7.41
Rot. Bonds

About 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane

6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane (PubChem CID 159132343) has the molecular formula C34H47Br2F3N6O4 and a molecular weight of 820.59 g/mol. Its IUPAC name is 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane.

Molecular Properties

Compound Name6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane
PubChem CID159132343
Molecular FormulaC34H47Br2F3N6O4
Molecular Weight820.59 g/mol
Exact Mass818.20
IUPAC Name6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane
SMILESC.C.C.CC(C)(C)C(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C(N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O)C(F)(F)F
InChIInChI=1S/C17H22BrN3O2.C14H13BrF3N3O2.3CH4/c1-16(2,3)15(23)21-6-4-17(5-7-21)9-11-8-12(18)10-19-13(11)20-14(17)22;15-9-5-8-6-13(11(22)20-10(8)19-7-9)1-3-21(4-2-13)12(23)14(16,17)18;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);5,7H,1-4,6H2,(H,19,20,22);3*1H4
InChIKeyKHBAXLTWQMBLTA-UHFFFAOYSA-N
XLogP7.41
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.59
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane with MolForge

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Related Compounds

6-{5-[2-(4,4-Difluoro-piperidin-1-yl)-2-oxo-ethyl]-pyridin-3-yl}-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide
CID 86305424
6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 89610029
6-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 89610033
6-bromo-1H-spiro[[1,8]naphthyridine-3,4'-piperidin]-2(4H)-one 2,2,2-trifluoroacetate
CID 90135746
6-Bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 90142910
6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123168576
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123210474
6-Bromo-1',1'-difluorospiro[1,4-dihydro-1,8-naphthyridine-3,3'-cyclobutane]-2-one
CID 144623645
(4aS,10bR)-9-[3-[(3S)-6-bromo-1-(2,2-difluoroethyl)-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl]-3-(cyclopropylmethoxy)propyl]bromanuidyl-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one
CID 149564145
tert-butyl 6-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 157907398
6-bromo-N-tert-butyl-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxamide;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane
CID 158490877
tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 159209004

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane?
The IUPAC name of 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane (CID 159132343) is 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane.
What is the SMILES notation for 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane?
The canonical SMILES for 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane is C.C.C.CC(C)(C)C(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C(N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O)C(F)(F)F.
What is the InChIKey of 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane?
The InChIKey is KHBAXLTWQMBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.C14H13BrF3N3O2.3CH4/c1-16(2,3)15(23)21-6-4-17(5-7-21)9-11-8-12(18)10-19-13(11)20-14(17)22;15-9-5-8-6-13(11(22)20-10(8)19-7-9)1-3-21(4-2-13)12(23)14(16,17)18;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);5,7H,1-4,6H2,(H,19,20,22);3*1H4.
What are the key properties of 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane?
6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane has a molecular weight of 820.59 g/mol, XLogP of 7.41, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(2,2-dimethylpropanoyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane is sourced from PubChem (CID 159132343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).