(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C34H29BrF3N7O2 — CID 163383997

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H29BrF3N7O2/c1-3-22-15-25-29(18-43(22)32(46)20-9-12-27(35)26(14-20)34(36,37)38)45-31(21(17-40-45)13-19-7-5-4-6-8-19)44(33(25)47)23-10-11-24-28(16-23)41-42-30(24)39-2/h4-12,14,16-17,22H,3,13,15,18H2,1-2H3,(H2,39,41,42)/t22-/m0/s1
InChIKeyDTAWYHLOEJZPSX-QFIPXVFZSA-N
MW704.55 g/mol
LogP6.75
Rot. Bonds6

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383997) has the molecular formula C34H29BrF3N7O2 and a molecular weight of 704.55 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383997
Molecular FormulaC34H29BrF3N7O2
Molecular Weight704.55 g/mol
Exact Mass703.15
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H29BrF3N7O2/c1-3-22-15-25-29(18-43(22)32(46)20-9-12-27(35)26(14-20)34(36,37)38)45-31(21(17-40-45)13-19-7-5-4-6-8-19)44(33(25)47)23-10-11-24-28(16-23)41-42-30(24)39-2/h4-12,14,16-17,22H,3,13,15,18H2,1-2H3,(H2,39,41,42)/t22-/m0/s1
InChIKeyDTAWYHLOEJZPSX-QFIPXVFZSA-N
XLogP6.75
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.55
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383997) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is DTAWYHLOEJZPSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H29BrF3N7O2/c1-3-22-15-25-29(18-43(22)32(46)20-9-12-27(35)26(14-20)34(36,37)38)45-31(21(17-40-45)13-19-7-5-4-6-8-19)44(33(25)47)23-10-11-24-28(16-23)41-42-30(24)39-2/h4-12,14,16-17,22H,3,13,15,18H2,1-2H3,(H2,39,41,42)/t22-/m0/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 704.55 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).