5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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

C32H25BrF3N7O2 — CID 163384048

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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
SMILESCNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C32H25BrF3N7O2/c1-37-28-22-9-8-21(15-26(22)39-40-28)42-29-20(13-18-5-3-2-4-6-18)16-38-43(29)27-17-41(12-11-23(27)31(42)45)30(44)19-7-10-25(33)24(14-19)32(34,35)36/h2-10,14-16H,11-13,17H2,1H3,(H2,37,39,40)
InChIKeySSMBRHRWTQCUEP-UHFFFAOYSA-N
MW676.50 g/mol
LogP5.97
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 163384048) has the molecular formula C32H25BrF3N7O2 and a molecular weight of 676.50 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 CID163384048
Molecular FormulaC32H25BrF3N7O2
Molecular Weight676.50 g/mol
Exact Mass675.12
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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
SMILESCNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C32H25BrF3N7O2/c1-37-28-22-9-8-21(15-26(22)39-40-28)42-29-20(13-18-5-3-2-4-6-18)16-38-43(29)27-17-41(12-11-23(27)31(42)45)30(44)19-7-10-25(33)24(14-19)32(34,35)36/h2-10,14-16H,11-13,17H2,1H3,(H2,37,39,40)
InChIKeySSMBRHRWTQCUEP-UHFFFAOYSA-N
XLogP5.97
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 163384048) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 SSMBRHRWTQCUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrF3N7O2/c1-37-28-22-9-8-21(15-26(22)39-40-28)42-29-20(13-18-5-3-2-4-6-18)16-38-43(29)27-17-41(12-11-23(27)31(42)45)30(44)19-7-10-25(33)24(14-19)32(34,35)36/h2-10,14-16H,11-13,17H2,1H3,(H2,37,39,40).
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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?
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 676.50 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 163384048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).