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

C40H33BrF3N7O3 — CID 167093232

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C40H33BrF3N7O3/c1-45-36-30-14-11-28(20-34(30)49(47-36)22-25-8-12-29(54-2)13-9-25)50-37-27(18-24-6-4-3-5-7-24)21-46-51(37)35-23-48(17-16-31(35)39(50)53)38(52)26-10-15-33(41)32(19-26)40(42,43)44/h3-15,19-21H,16-18,22-23H2,1-2H3,(H,45,47)
InChIKeyZNQHYHGHGRANAO-UHFFFAOYSA-N
MW796.65 g/mol
LogP7.50
Rot. Bonds8

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 167093232) has the molecular formula C40H33BrF3N7O3 and a molecular weight of 796.65 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID167093232
Molecular FormulaC40H33BrF3N7O3
Molecular Weight796.65 g/mol
Exact Mass795.18
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C40H33BrF3N7O3/c1-45-36-30-14-11-28(20-34(30)49(47-36)22-25-8-12-29(54-2)13-9-25)50-37-27(18-24-6-4-3-5-7-24)21-46-51(37)35-23-48(17-16-31(35)39(50)53)38(52)26-10-15-33(41)32(19-26)40(42,43)44/h3-15,19-21H,16-18,22-23H2,1-2H3,(H,45,47)
InChIKeyZNQHYHGHGRANAO-UHFFFAOYSA-N
XLogP7.50
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.65
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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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Related Compounds

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 168664451
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
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783048
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383870
5-benzyl-12-(4-bromo-3-chlorobenzoyl)-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 155445924
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4-methyl-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 163383821
5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383937
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
4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163384087
4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide
CID 155655975
4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-7-(4-methylphenyl)-5-(methylsulfonylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163543346
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164782945

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 167093232) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1nn(Cc2ccc(OC)cc2)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is ZNQHYHGHGRANAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BrF3N7O3/c1-45-36-30-14-11-28(20-34(30)49(47-36)22-25-8-12-29(54-2)13-9-25)50-37-27(18-24-6-4-3-5-7-24)21-46-51(37)35-23-48(17-16-31(35)39(50)53)38(52)26-10-15-33(41)32(19-26)40(42,43)44/h3-15,19-21H,16-18,22-23H2,1-2H3,(H,45,47).
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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 796.65 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)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 167093232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).