tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate

C24H23BrClF3N6O4 — CID 177162960

IUPACtert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCc3c2c(=O)n2nc(Br)nc2n3CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C24H23BrClF3N6O4/c1-22(2,3)39-21(38)33-10-23(11-33)7-6-15-17(23)18(37)35-20(31-19(25)32-35)34(15)9-16(36)30-14-5-4-12(8-13(14)26)24(27,28)29/h4-5,8H,6-7,9-11H2,1-3H3,(H,30,36)
InChIKeyWCIHSLHDLZKMNX-UHFFFAOYSA-N
MW631.84 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate

tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate (PubChem CID 177162960) has the molecular formula C24H23BrClF3N6O4 and a molecular weight of 631.84 g/mol. Its IUPAC name is tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
PubChem CID177162960
Molecular FormulaC24H23BrClF3N6O4
Molecular Weight631.84 g/mol
Exact Mass630.06
IUPAC Nametert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCc3c2c(=O)n2nc(Br)nc2n3CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C24H23BrClF3N6O4/c1-22(2,3)39-21(38)33-10-23(11-33)7-6-15-17(23)18(37)35-20(31-19(25)32-35)34(15)9-16(36)30-14-5-4-12(8-13(14)26)24(27,28)29/h4-5,8H,6-7,9-11H2,1-3H3,(H,30,36)
InChIKeyWCIHSLHDLZKMNX-UHFFFAOYSA-N
XLogP4.40
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium
CID 178108293
2-(11-bromo-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161954
2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161899
2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 176830201
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
CID 177162744
2-[1'-benzoyl-11-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 176830226
tert-butyl 11-bromo-3'-fluoro-6-methyl-8-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162310
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,3'-pyrrolidine]-4-yl]acetamide
CID 176830054
tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-2-oxo-11-pyridin-3-ylspiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176672320
tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176830097
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate (CID 177162960) is tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CCc3c2c(=O)n2nc(Br)nc2n3CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate?
The InChIKey is WCIHSLHDLZKMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClF3N6O4/c1-22(2,3)39-21(38)33-10-23(11-33)7-6-15-17(23)18(37)35-20(31-19(25)32-35)34(15)9-16(36)30-14-5-4-12(8-13(14)26)24(27,28)29/h4-5,8H,6-7,9-11H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate?
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate has a molecular weight of 631.84 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 177162960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).