N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol

C49H50F2N8O7S — CID 157051319

About N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol

N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol (PubChem CID 157051319) has the molecular formula C49H50F2N8O7S and a molecular weight of 933.05 g/mol. Its IUPAC name is N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol.

Molecular Properties

• Compound Name: N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol
• PubChem CID: 157051319
• Molecular Formula: C49H50F2N8O7S
• Molecular Weight: 933.05 g/mol
• Exact Mass: 932.35
• IUPAC Name: N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCF)cc1.Cn1c2ccncc2c2ccc(Nc3cccc(O)c3)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(OCCOCCF)c3)nc21
• InChI: InChI=1S/C21H21FN4O2.C17H14N4O.C11H15FO4S/c1-26-19-7-9-23-14-18(19)17-5-6-20(25-21(17)26)24-15-3-2-4-16(13-15)28-12-11-27-10-8-22;1-21-15-7-8-18-10-14(15)13-5-6-16(20-17(13)21)19-11-3-2-4-12(22)9-11;1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-7,9,13-14H,8,10-12H2,1H3,(H,24,25);2-10,22H,1H3,(H,19,20);2-5H,6-9H2,1H3
• InChIKey: AAFXBQKZELPWQS-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 176.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.05
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol?

The IUPAC name of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol (CID 157051319) is N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol.

What is the SMILES notation for N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol?

The canonical SMILES for N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol is Cc1ccc(S(=O)(=O)OCCOCCF)cc1.Cn1c2ccncc2c2ccc(Nc3cccc(O)c3)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(OCCOCCF)c3)nc21.

What is the InChIKey of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol?

The InChIKey is AAFXBQKZELPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2.C17H14N4O.C11H15FO4S/c1-26-19-7-9-23-14-18(19)17-5-6-20(25-21(17)26)24-15-3-2-4-16(13-15)28-12-11-27-10-8-22;1-21-15-7-8-18-10-14(15)13-5-6-16(20-17(13)21)19-11-3-2-4-12(22)9-11;1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-7,9,13-14H,8,10-12H2,1H3,(H,24,25);2-10,22H,1H3,(H,19,20);2-5H,6-9H2,1H3.

What are the key properties of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol?

N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol has a molecular weight of 933.05 g/mol, XLogP of 9.49, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;2-(2-fluoroethoxy)ethyl 4-methylbenzenesulfonate;3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenol is sourced from PubChem (CID 157051319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).