1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C61H68Br3F2N11O8 — CID 158497765

About 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 158497765) has the molecular formula C61H68Br3F2N11O8 and a molecular weight of 1360.99 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

• Compound Name: 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• PubChem CID: 158497765
• Molecular Formula: C61H68Br3F2N11O8
• Molecular Weight: 1360.99 g/mol
• Exact Mass: 1357.28
• IUPAC Name: 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• SMILES: Brc1ccc2c(n1)[nH]c1ccncc12.COCCOCCBr.COCCOCCn1c2ccncc2c2ccc(Br)nc21.COCCOCCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21.Nc1cccc(OCCF)c1
• InChI: InChI=1S/C23H25FN4O3.C15H16BrN3O2.C10H6BrN3.C8H10FNO.C5H11BrO2/c1-29-13-14-30-12-10-28-21-7-9-25-16-20(21)19-5-6-22(27-23(19)28)26-17-3-2-4-18(15-17)31-11-8-24;1-20-8-9-21-7-6-19-13-4-5-17-10-12(13)11-2-3-14(16)18-15(11)19;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;9-4-5-11-8-3-1-2-7(10)6-8;1-7-4-5-8-3-2-6/h2-7,9,15-16H,8,10-14H2,1H3,(H,26,27);2-5,10H,6-9H2,1H3;1-5H,(H,13,14);1-3,6H,4-5,10H2;2-5H2,1H3
• InChIKey: HJMSPKBMIIBVFJ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 214.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.99
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The IUPAC name of 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 158497765) is 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

What is the SMILES notation for 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The canonical SMILES for 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Brc1ccc2c(n1)[nH]c1ccncc12.COCCOCCBr.COCCOCCn1c2ccncc2c2ccc(Br)nc21.COCCOCCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21.Nc1cccc(OCCF)c1.

What is the InChIKey of 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The InChIKey is HJMSPKBMIIBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3.C15H16BrN3O2.C10H6BrN3.C8H10FNO.C5H11BrO2/c1-29-13-14-30-12-10-28-21-7-9-25-16-20(21)19-5-6-22(27-23(19)28)26-17-3-2-4-18(15-17)31-11-8-24;1-20-8-9-21-7-6-19-13-4-5-17-10-12(13)11-2-3-14(16)18-15(11)19;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;9-4-5-11-8-3-1-2-7(10)6-8;1-7-4-5-8-3-2-6/h2-7,9,15-16H,8,10-14H2,1H3,(H,26,27);2-5,10H,6-9H2,1H3;1-5H,(H,13,14);1-3,6H,4-5,10H2;2-5H2,1H3.

What are the key properties of 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 1360.99 g/mol, XLogP of 12.88, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethoxy)-2-methoxyethane;11-bromo-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(2-fluoroethoxy)aniline;N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 158497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).