6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

C29H29ClFN3O — CID 24844161

About 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene (PubChem CID 24844161) has the molecular formula C29H29ClFN3O and a molecular weight of 490.02 g/mol. Its IUPAC name is 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene.

Molecular Properties

• Compound Name: 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
• PubChem CID: 24844161
• Molecular Formula: C29H29ClFN3O
• Molecular Weight: 490.02 g/mol
• Exact Mass: 489.20
• IUPAC Name: 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
• SMILES: Fc1ccc(C(OCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H29ClFN3O/c30-22-9-5-20(6-10-22)29(21-7-11-23(31)12-8-21)35-16-15-33-13-14-34-19-28-26(17-24(34)18-33)25-3-1-2-4-27(25)32-28/h1-12,24,29,32H,13-19H2
• InChIKey: ONMKXTTZVMEHCS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?

The IUPAC name of 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene (CID 24844161) is 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene.

What is the SMILES notation for 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?

The canonical SMILES for 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene is Fc1ccc(C(OCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?

The InChIKey is ONMKXTTZVMEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O/c30-22-9-5-20(6-10-22)29(21-7-11-23(31)12-8-21)35-16-15-33-13-14-34-19-28-26(17-24(34)18-33)25-3-1-2-4-27(25)32-28/h1-12,24,29,32H,13-19H2.

What are the key properties of 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?

6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene has a molecular weight of 490.02 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene is sourced from PubChem (CID 24844161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).