bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C109H127F9N18O3 — CID 159157669

About bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 159157669) has the molecular formula C109H127F9N18O3 and a molecular weight of 1908.32 g/mol. Its IUPAC name is bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• PubChem CID: 159157669
• Molecular Formula: C109H127F9N18O3
• Molecular Weight: 1908.32 g/mol
• Exact Mass: 1907.02
• IUPAC Name: bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• SMILES: COc1ccc2c(n1)C(CCC1(F)CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2.COc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2.FC1(CCC2c3ncccc3-c3cncn32)CCC2(CC1)CC2.FC1(CCC2c3ncccc3-c3cncn32)CCC2(CC1)CC2.Fc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2
• InChI: InChI=1S/2C19H22FN3.C18H20F3N3O.2C18H22FN3O.C17H19F2N3/c2*20-19(9-7-18(5-6-18)8-10-19)4-3-15-17-14(2-1-11-22-17)16-12-21-13-23(15)16;1-25-15-3-2-12-14-10-22-11-24(14)13(16(12)23-15)4-5-17(19)6-8-18(20,21)9-7-17;2*1-23-16-6-5-13-15-11-20-12-22(15)14(17(13)21-16)7-10-18(19)8-3-2-4-9-18;18-15-5-4-12-14-10-20-11-22(14)13(16(12)21-15)6-9-17(19)7-2-1-3-8-17/h2*1-2,11-13,15H,3-10H2;2-3,10-11,13H,4-9H2,1H3;2*5-6,11-12,14H,2-4,7-10H2,1H3;4-5,10-11,13H,1-3,6-9H2
• InChIKey: KKCCHHMVTLABHU-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 211.95 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.32
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The IUPAC name of bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 159157669) is bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

What is the SMILES notation for bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The canonical SMILES for bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is COc1ccc2c(n1)C(CCC1(F)CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2.COc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2.FC1(CCC2c3ncccc3-c3cncn32)CCC2(CC1)CC2.FC1(CCC2c3ncccc3-c3cncn32)CCC2(CC1)CC2.Fc1ccc2c(n1)C(CCC1(F)CCCCC1)n1cncc1-2.

What is the InChIKey of bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The InChIKey is KKCCHHMVTLABHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22FN3.C18H20F3N3O.2C18H22FN3O.C17H19F2N3/c2*20-19(9-7-18(5-6-18)8-10-19)4-3-15-17-14(2-1-11-22-17)16-12-21-13-23(15)16;1-25-15-3-2-12-14-10-22-11-24(14)13(16(12)23-15)4-5-17(19)6-8-18(20,21)9-7-17;2*1-23-16-6-5-13-15-11-20-12-22(15)14(17(13)21-16)7-10-18(19)8-3-2-4-9-18;18-15-5-4-12-14-10-20-11-22(14)13(16(12)21-15)6-9-17(19)7-2-1-3-8-17/h2*1-2,11-13,15H,3-10H2;2-3,10-11,13H,4-9H2,1H3;2*5-6,11-12,14H,2-4,7-10H2,1H3;4-5,10-11,13H,1-3,6-9H2.

What are the key properties of bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 1908.32 g/mol, XLogP of 26.99, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;bis(7-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 159157669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).