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

C32H25BrF3N7O2 — CID 163383853

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(c3)nnn4C)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C32H25BrF3N7O2/c1-18-12-23-28(17-41(18)30(44)20-8-10-25(33)24(14-20)32(34,35)36)43-29(21(16-37-43)13-19-6-4-3-5-7-19)42(31(23)45)22-9-11-27-26(15-22)38-39-40(27)2/h3-11,14-16,18H,12-13,17H2,1-2H3/t18-/m0/s1
InChIKeyXVTMWBKHRFTYKB-SFHVURJKSA-N
MW676.50 g/mol
LogP5.73
Rot. Bonds4

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383853) has the molecular formula C32H25BrF3N7O2 and a molecular weight of 676.50 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383853
Molecular FormulaC32H25BrF3N7O2
Molecular Weight676.50 g/mol
Exact Mass675.12
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(c3)nnn4C)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C32H25BrF3N7O2/c1-18-12-23-28(17-41(18)30(44)20-8-10-25(33)24(14-20)32(34,35)36)43-29(21(16-37-43)13-19-6-4-3-5-7-19)42(31(23)45)22-9-11-27-26(15-22)38-39-40(27)2/h3-11,14-16,18H,12-13,17H2,1-2H3/t18-/m0/s1
InChIKeyXVTMWBKHRFTYKB-SFHVURJKSA-N
XLogP5.73
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383853) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(c3)nnn4C)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-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is XVTMWBKHRFTYKB-SFHVURJKSA-N. The full InChI is InChI=1S/C32H25BrF3N7O2/c1-18-12-23-28(17-41(18)30(44)20-8-10-25(33)24(14-20)32(34,35)36)43-29(21(16-37-43)13-19-6-4-3-5-7-19)42(31(23)45)22-9-11-27-26(15-22)38-39-40(27)2/h3-11,14-16,18H,12-13,17H2,1-2H3/t18-/m0/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-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-methyl-7-(1-methylbenzotriazol-5-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 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).