7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C73H86F8N16O5 — CID 162240561

About 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 162240561) has the molecular formula C73H86F8N16O5 and a molecular weight of 1419.58 g/mol. Its IUPAC name is 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• PubChem CID: 162240561
• Molecular Formula: C73H86F8N16O5
• Molecular Weight: 1419.58 g/mol
• Exact Mass: 1418.68
• IUPAC Name: 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• SMILES: COc1ccc2c(n1)C(CC(C)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(N)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(N=[N+]=[N-])C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2
• InChI: InChI=1S/C19H23F2N3O.C18H20F2N6O.C18H22F2N4O.C18H21F2N3O2/c1-12(13-5-7-19(20,21)8-6-13)9-15-18-14(3-4-17(23-18)25-2)16-10-22-11-24(15)16;1-27-16-3-2-12-15-9-22-10-26(15)14(17(12)23-16)8-13(24-25-21)11-4-6-18(19,20)7-5-11;1-25-16-3-2-12-15-9-22-10-24(15)14(17(12)23-16)8-13(21)11-4-6-18(19,20)7-5-11;1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11/h3-4,10-13,15H,5-9H2,1-2H3;2-3,9-11,13-14H,4-8H2,1H3;2-3,9-11,13-14H,4-8,21H2,1H3;2-3,9-11,13,15,24H,4-8H2,1H3
• InChIKey: ZWQJBMJBKJAUHA-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 254.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.58
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The IUPAC name of 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 162240561) is 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

What is the SMILES notation for 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The canonical SMILES for 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is COc1ccc2c(n1)C(CC(C)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(N)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(N=[N+]=[N-])C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2.

What is the InChIKey of 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The InChIKey is ZWQJBMJBKJAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.C18H20F2N6O.C18H22F2N4O.C18H21F2N3O2/c1-12(13-5-7-19(20,21)8-6-13)9-15-18-14(3-4-17(23-18)25-2)16-10-22-11-24(15)16;1-27-16-3-2-12-15-9-22-10-26(15)14(17(12)23-16)8-13(24-25-21)11-4-6-18(19,20)7-5-11;1-25-16-3-2-12-15-9-22-10-24(15)14(17(12)23-16)8-13(21)11-4-6-18(19,20)7-5-11;1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11/h3-4,10-13,15H,5-9H2,1-2H3;2-3,9-11,13-14H,4-8H2,1H3;2-3,9-11,13-14H,4-8,21H2,1H3;2-3,9-11,13,15,24H,4-8H2,1H3.

What are the key properties of 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 1419.58 g/mol, XLogP of 16.29, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-azido-2-(4,4-difluorocyclohexyl)ethyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine;1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 162240561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).