(4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone

C26H29FN2O — CID 10046829

About (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone (PubChem CID 10046829) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone
• PubChem CID: 10046829
• Molecular Formula: C26H29FN2O
• Molecular Weight: 404.53 g/mol
• Exact Mass: 404.23
• IUPAC Name: (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone
• SMILES: Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3
• InChI: InChI=1S/C26H29FN2O/c1-18-23(24-6-2-4-19-5-3-14-29(18)25(19)24)13-17-28-15-11-21(12-16-28)26(30)20-7-9-22(27)10-8-20/h2,4,6-10,21H,3,5,11-17H2,1H3
• InChIKey: CLWCIKMYCBQTMZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone (CID 10046829) is (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone is Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3.

What is the InChIKey of (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone?

The InChIKey is CLWCIKMYCBQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-18-23(24-6-2-4-19-5-3-14-29(18)25(19)24)13-17-28-15-11-21(12-16-28)26(30)20-7-9-22(27)10-8-20/h2,4,6-10,21H,3,5,11-17H2,1H3.

What are the key properties of (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone?

(4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone has a molecular weight of 404.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 10046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).