4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C25H30FN3O3 — CID 91033130

About 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91033130) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

• Compound Name: 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• PubChem CID: 91033130
• Molecular Formula: C25H30FN3O3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• SMILES: Oc1c2c(c(O)n1CCCCN1CCC(c3noc4cc(F)ccc34)CC1)C1CCC2C1
• InChI: InChI=1S/C25H30FN3O3/c26-18-5-6-19-20(14-18)32-27-23(19)15-7-11-28(12-8-15)9-1-2-10-29-24(30)21-16-3-4-17(13-16)22(21)25(29)31/h5-6,14-17,30-31H,1-4,7-13H2
• InChIKey: MYDMLIMQPWSAJL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The IUPAC name of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91033130) is 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

What is the SMILES notation for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The canonical SMILES for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CCCCN1CCC(c3noc4cc(F)ccc34)CC1)C1CCC2C1.

What is the InChIKey of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The InChIKey is MYDMLIMQPWSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c26-18-5-6-19-20(14-18)32-27-23(19)15-7-11-28(12-8-15)9-1-2-10-29-24(30)21-16-3-4-17(13-16)22(21)25(29)31/h5-6,14-17,30-31H,1-4,7-13H2.

What are the key properties of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 439.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91033130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).