3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine

C26H24FN5O — CID 67076345

About 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine

3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine (PubChem CID 67076345) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine
• PubChem CID: 67076345
• Molecular Formula: C26H24FN5O
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.20
• IUPAC Name: 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine
• SMILES: CCn1c2cnc(-c3cccnc3)cc2c2c(-c3ccc(OCCCN)cc3)c(F)cnc21
• InChI: InChI=1S/C26H24FN5O/c1-2-32-23-16-30-22(18-5-3-11-29-14-18)13-20(23)25-24(21(27)15-31-26(25)32)17-6-8-19(9-7-17)33-12-4-10-28/h3,5-9,11,13-16H,2,4,10,12,28H2,1H3
• InChIKey: IPSWFBWRSRLPOD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine?

The IUPAC name of 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine (CID 67076345) is 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine.

What is the SMILES notation for 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine?

The canonical SMILES for 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine is CCn1c2cnc(-c3cccnc3)cc2c2c(-c3ccc(OCCCN)cc3)c(F)cnc21.

What is the InChIKey of 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine?

The InChIKey is IPSWFBWRSRLPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-2-32-23-16-30-22(18-5-3-11-29-14-18)13-20(23)25-24(21(27)15-31-26(25)32)17-6-8-19(9-7-17)33-12-4-10-28/h3,5-9,11,13-16H,2,4,10,12,28H2,1H3.

What are the key properties of 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine?

3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine has a molecular weight of 441.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 67076345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).