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

C36H28BrF5N6O2 — CID 164975878

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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(-c3ccc(-n4ccc(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C36H28BrF5N6O2/c1-21-16-27-30(20-45(21)33(49)23-8-13-29(37)28(18-23)36(40,41)42)48-32(24(19-43-48)17-22-6-4-3-5-7-22)47(34(27)50)26-11-9-25(10-12-26)46-15-14-31(44-46)35(2,38)39/h3-15,18-19,21H,16-17,20H2,1-2H3/t21-/m0/s1
InChIKeyGTONSGXBQLLJIT-NRFANRHFSA-N
MW751.55 g/mol
LogP7.74
Rot. Bonds6

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164975878) has the molecular formula C36H28BrF5N6O2 and a molecular weight of 751.55 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164975878
Molecular FormulaC36H28BrF5N6O2
Molecular Weight751.55 g/mol
Exact Mass750.14
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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(-c3ccc(-n4ccc(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C36H28BrF5N6O2/c1-21-16-27-30(20-45(21)33(49)23-8-13-29(37)28(18-23)36(40,41)42)48-32(24(19-43-48)17-22-6-4-3-5-7-22)47(34(27)50)26-11-9-25(10-12-26)46-15-14-31(44-46)35(2,38)39/h3-15,18-19,21H,16-17,20H2,1-2H3/t21-/m0/s1
InChIKeyGTONSGXBQLLJIT-NRFANRHFSA-N
XLogP7.74
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.55
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[4-[(Z)-2-amino-1-(methylamino)ethenyl]phenyl]-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383857
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783000
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384092
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384305
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164981221
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 165083834
4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163383899
5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384274
5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 165065632
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyltriazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384116
4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163384026
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 165012735

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164975878) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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(-c3ccc(-n4ccc(C(C)(F)F)n4)cc3)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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is GTONSGXBQLLJIT-NRFANRHFSA-N. The full InChI is InChI=1S/C36H28BrF5N6O2/c1-21-16-27-30(20-45(21)33(49)23-8-13-29(37)28(18-23)36(40,41)42)48-32(24(19-43-48)17-22-6-4-3-5-7-22)47(34(27)50)26-11-9-25(10-12-26)46-15-14-31(44-46)35(2,38)39/h3-15,18-19,21H,16-17,20H2,1-2H3/t21-/m0/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 751.55 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 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]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164975878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).