5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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

C34H27BrF3N7O2 — CID 163383945

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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
SMILESCc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)n1C
InChIInChI=1S/C34H27BrF3N7O2/c1-20-40-41-30(42(20)2)22-8-11-25(12-9-22)44-31-24(16-21-6-4-3-5-7-21)18-39-45(31)29-19-43(15-14-26(29)33(44)47)32(46)23-10-13-28(35)27(17-23)34(36,37)38/h3-13,17-18H,14-16,19H2,1-2H3
InChIKeyYOXFHIVKFSXCGJ-UHFFFAOYSA-N
MW702.54 g/mol
LogP6.16
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 (PubChem CID 163383945) has the molecular formula C34H27BrF3N7O2 and a molecular weight of 702.54 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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.

Molecular Properties

Compound Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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
PubChem CID163383945
Molecular FormulaC34H27BrF3N7O2
Molecular Weight702.54 g/mol
Exact Mass701.14
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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
SMILESCc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)n1C
InChIInChI=1S/C34H27BrF3N7O2/c1-20-40-41-30(42(20)2)22-8-11-25(12-9-22)44-31-24(16-21-6-4-3-5-7-21)18-39-45(31)29-19-43(15-14-26(29)33(44)47)32(46)23-10-13-28(35)27(17-23)34(36,37)38/h3-13,17-18H,14-16,19H2,1-2H3
InChIKeyYOXFHIVKFSXCGJ-UHFFFAOYSA-N
XLogP6.16
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 with MolForge

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Related Compounds

CID 155433881
CID 155433881
CID 155445790
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CID 155445933
CID 155445933
CID 155445944
CID 155445944
CID 155446021
CID 155446021
CID 155655960
CID 155655960
CID 155655999
CID 155655999
CID 163383821
CID 163383821
CID 163383825
CID 163383825
CID 163383830
CID 163383830
CID 163383844
CID 163383844
CID 163383853
CID 163383853

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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?
The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 163383945) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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.
What is the SMILES notation for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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?
The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 is Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)n1C.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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?
The InChIKey is YOXFHIVKFSXCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrF3N7O2/c1-20-40-41-30(42(20)2)22-8-11-25(12-9-22)44-31-24(16-21-6-4-3-5-7-21)18-39-45(31)29-19-43(15-14-26(29)33(44)47)32(46)23-10-13-28(35)27(17-23)34(36,37)38/h3-13,17-18H,14-16,19H2,1-2H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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?
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 has a molecular weight of 702.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-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 is sourced from PubChem (CID 163383945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).