6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C27H30FN3O2 — CID 129103313

About 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103313) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

• Compound Name: 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• PubChem CID: 129103313
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• SMILES: O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
• InChI: InChI=1S/C27H30FN3O2/c28-22-5-6-23-24(17-22)33-29-26(23)19-8-12-30(13-9-19)11-2-1-3-18-15-20-4-7-25(32)31-14-10-21(16-18)27(20)31/h5-6,15-17,19H,1-4,7-14H2
• InChIKey: UIXQJBAAWGMZKH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The IUPAC name of 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103313) is 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

What is the SMILES notation for 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The canonical SMILES for 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3.

What is the InChIKey of 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The InChIKey is UIXQJBAAWGMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-5-6-23-24(17-22)33-29-26(23)19-8-12-30(13-9-19)11-2-1-3-18-15-20-4-7-25(32)31-14-10-21(16-18)27(20)31/h5-6,15-17,19H,1-4,7-14H2.

What are the key properties of 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 447.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).