5-benzyl-12-(4-bromo-3-methylbenzoyl)-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

C40H36BrN7O3 — CID 165034056

IUPAC5-benzyl-12-(4-bromo-3-methylbenzoyl)-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)c3)CC4)ccc12
InChIInChI=1S/C40H36BrN7O3/c1-25-19-28(11-16-34(25)41)39(49)45-18-17-33-36(24-45)48-38(29(22-43-48)20-26-7-5-4-6-8-26)47(40(33)50)30-12-15-32-35(21-30)46(44-37(32)42-2)23-27-9-13-31(51-3)14-10-27/h4-16,19,21-22H,17-18,20,23-24H2,1-3H3,(H,42,44)
InChIKeyFRXKWVJFAKOKKA-UHFFFAOYSA-N
MW742.68 g/mol
LogP6.79
Rot. Bonds8

About 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-methylbenzoyl)-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 165034056) has the molecular formula C40H36BrN7O3 and a molecular weight of 742.68 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-methylbenzoyl)-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 CID165034056
Molecular FormulaC40H36BrN7O3
Molecular Weight742.68 g/mol
Exact Mass741.21
IUPAC Name5-benzyl-12-(4-bromo-3-methylbenzoyl)-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)c3)CC4)ccc12
InChIInChI=1S/C40H36BrN7O3/c1-25-19-28(11-16-34(25)41)39(49)45-18-17-33-36(24-45)48-38(29(22-43-48)20-26-7-5-4-6-8-26)47(40(33)50)30-12-15-32-35(21-30)46(44-37(32)42-2)23-27-9-13-31(51-3)14-10-27/h4-16,19,21-22H,17-18,20,23-24H2,1-3H3,(H,42,44)
InChIKeyFRXKWVJFAKOKKA-UHFFFAOYSA-N
XLogP6.79
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[12-(4-bromo-3-cyano-benzoyl)-5-[(2-fluoro-4-methoxy-phenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445849
4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 155655963
5-Benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783040
5-Benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783073
5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-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;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde
CID 165034055
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
4-[12-(4-bromo-3-cyano-benzoyl)-5-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445843
4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 155655952
Tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
CID 164782952
5-Benzyl-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 164783001
5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164957331
N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-quinolin-2-ylindazole-5-carboxamide
CID 166027476

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-methylbenzoyl)-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 165034056) is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-methylbenzoyl)-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-methylbenzoyl)-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)c3)CC4)ccc12.
What is the InChIKey of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 FRXKWVJFAKOKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BrN7O3/c1-25-19-28(11-16-34(25)41)39(49)45-18-17-33-36(24-45)48-38(29(22-43-48)20-26-7-5-4-6-8-26)47(40(33)50)30-12-15-32-35(21-30)46(44-37(32)42-2)23-27-9-13-31(51-3)14-10-27/h4-16,19,21-22H,17-18,20,23-24H2,1-3H3,(H,42,44).
What are the key properties of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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-methylbenzoyl)-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 742.68 g/mol, XLogP of 6.79, 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-methylbenzoyl)-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 165034056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).