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

C31H25BrClN7O2 — CID 155445924

About 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

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 (PubChem CID 155445924) has the molecular formula C31H25BrClN7O2 and a molecular weight of 642.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155445924
• Molecular Formula: C31H25BrClN7O2
• Molecular Weight: 642.95 g/mol
• Exact Mass: 641.09
• IUPAC Name: 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
• SMILES: CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc12
• InChI: InChI=1S/C31H25BrClN7O2/c1-34-28-22-9-8-21(15-26(22)36-37-28)39-29-20(13-18-5-3-2-4-6-18)16-35-40(29)27-17-38(12-11-23(27)31(39)42)30(41)19-7-10-24(32)25(33)14-19/h2-10,14-16H,11-13,17H2,1H3,(H2,34,36,37)
• InChIKey: VPTDPSWUFNSFHU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 100.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.95
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc12.

What is the InChIKey of 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?

The InChIKey is VPTDPSWUFNSFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrClN7O2/c1-34-28-22-9-8-21(15-26(22)36-37-28)39-29-20(13-18-5-3-2-4-6-18)16-35-40(29)27-17-38(12-11-23(27)31(39)42)30(41)19-7-10-24(32)25(33)14-19/h2-10,14-16H,11-13,17H2,1H3,(H2,34,36,37).

What are the key properties of 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?

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 has a molecular weight of 642.95 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155445924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).