tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C25H23BrF3N3O5 — CID 118982167

IUPACtert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C25H23BrF3N3O5/c1-24(2,3)37-18(33)10-30-22(35)19-21(34)15-8-14(26)9-16-20(15)32(23(19)36)11-17(31-16)12-4-6-13(7-5-12)25(27,28)29/h4-9,17,31,34H,10-11H2,1-3H3,(H,30,35)
InChIKeyLJVHCLLXYWSKBW-UHFFFAOYSA-N
MW582.37 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 118982167) has the molecular formula C25H23BrF3N3O5 and a molecular weight of 582.37 g/mol. Its IUPAC name is tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
PubChem CID118982167
Molecular FormulaC25H23BrF3N3O5
Molecular Weight582.37 g/mol
Exact Mass581.08
IUPAC Nametert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C25H23BrF3N3O5/c1-24(2,3)37-18(33)10-30-22(35)19-21(34)15-8-14(26)9-16-20(15)32(23(19)36)11-17(31-16)12-4-6-13(7-5-12)25(27,28)29/h4-9,17,31,34H,10-11H2,1-3H3,(H,30,35)
InChIKeyLJVHCLLXYWSKBW-UHFFFAOYSA-N
XLogP4.73
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.37
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 118982167) is tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3.
What is the InChIKey of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is LJVHCLLXYWSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N3O5/c1-24(2,3)37-18(33)10-30-22(35)19-21(34)15-8-14(26)9-16-20(15)32(23(19)36)11-17(31-16)12-4-6-13(7-5-12)25(27,28)29/h4-9,17,31,34H,10-11H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 582.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 118982167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).