(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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

C33H27BrF3N7O2 — CID 163384055

IUPAC(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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)[C@H](C)C4)ccc12
InChIInChI=1S/C33H27BrF3N7O2/c1-18-12-24-28(17-42(18)31(45)20-8-11-26(34)25(14-20)33(35,36)37)44-30(21(16-39-44)13-19-6-4-3-5-7-19)43(32(24)46)22-9-10-23-27(15-22)40-41-29(23)38-2/h3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41)/t18-/m1/s1
InChIKeyKQCLJBFQTBPRCO-GOSISDBHSA-N
MW690.52 g/mol
LogP6.36
Rot. Bonds5

About (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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

(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 163384055) has the molecular formula C33H27BrF3N7O2 and a molecular weight of 690.52 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 CID163384055
Molecular FormulaC33H27BrF3N7O2
Molecular Weight690.52 g/mol
Exact Mass689.14
IUPAC Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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)[C@H](C)C4)ccc12
InChIInChI=1S/C33H27BrF3N7O2/c1-18-12-24-28(17-42(18)31(45)20-8-11-26(34)25(14-20)33(35,36)37)44-30(21(16-39-44)13-19-6-4-3-5-7-19)43(32(24)46)22-9-10-23-27(15-22)40-41-29(23)38-2/h3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41)/t18-/m1/s1
InChIKeyKQCLJBFQTBPRCO-GOSISDBHSA-N
XLogP6.36
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.52
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 163384055) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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)[C@H](C)C4)ccc12.
What is the InChIKey of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 KQCLJBFQTBPRCO-GOSISDBHSA-N. The full InChI is InChI=1S/C33H27BrF3N7O2/c1-18-12-24-28(17-42(18)31(45)20-8-11-26(34)25(14-20)33(35,36)37)44-30(21(16-39-44)13-19-6-4-3-5-7-19)43(32(24)46)22-9-10-23-27(15-22)40-41-29(23)38-2/h3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41)/t18-/m1/s1.
What are the key properties of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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?
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 690.52 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 163384055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).