3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C29H31FN4 — CID 139892805

About 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 139892805) has the molecular formula C29H31FN4 and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• PubChem CID: 139892805
• Molecular Formula: C29H31FN4
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.25
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• SMILES: CCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H31FN4/c1-7-8-24-15-25-20(5)31-28-27(26-18(3)13-17(2)14-19(26)4)21(6)32-34(28)29(25)33(24)16-22-9-11-23(30)12-10-22/h9-15H,7-8,16H2,1-6H3
• InChIKey: RWKXIIKUSLKMQG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 139892805) is 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(F)cc1.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The InChIKey is RWKXIIKUSLKMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4/c1-7-8-24-15-25-20(5)31-28-27(26-18(3)13-17(2)14-19(26)4)21(6)32-34(28)29(25)33(24)16-22-9-11-23(30)12-10-22/h9-15H,7-8,16H2,1-6H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 454.59 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-7,11-dimethyl-4-propyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 139892805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).