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

C34H30BrF3N6O2 — CID 163383857

About 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

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 (PubChem CID 163383857) has the molecular formula C34H30BrF3N6O2 and a molecular weight of 691.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163383857
• Molecular Formula: C34H30BrF3N6O2
• Molecular Weight: 691.55 g/mol
• Exact Mass: 690.16
• IUPAC Name: 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
• SMILES: CN/C(=C\N)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
• InChI: InChI=1S/C34H30BrF3N6O2/c1-20-14-26-30(19-42(20)32(45)23-10-13-28(35)27(16-23)34(36,37)38)44-31(24(18-41-44)15-21-6-4-3-5-7-21)43(33(26)46)25-11-8-22(9-12-25)29(17-39)40-2/h3-13,16-18,20,40H,14-15,19,39H2,1-2H3/b29-17-
• InChIKey: HPZCQQGRICYJEG-RHANQZHGSA-N
• XLogP: 5.92
• TPSA: 97.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN/C(=C\N)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1.

What is the InChIKey of 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?

The InChIKey is HPZCQQGRICYJEG-RHANQZHGSA-N. The full InChI is InChI=1S/C34H30BrF3N6O2/c1-20-14-26-30(19-42(20)32(45)23-10-13-28(35)27(16-23)34(36,37)38)44-31(24(18-41-44)15-21-6-4-3-5-7-21)43(33(26)46)25-11-8-22(9-12-25)29(17-39)40-2/h3-13,16-18,20,40H,14-15,19,39H2,1-2H3/b29-17-.

What are the key properties of 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?

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 has a molecular weight of 691.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163383857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).