6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C28H32FN3O2 — CID 129103319

IUPAC6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIInChI=1S/C28H32FN3O2/c29-23-6-7-24-25(18-23)34-30-27(24)20-9-13-31(14-10-20)12-3-1-2-4-19-16-21-5-8-26(33)32-15-11-22(17-19)28(21)32/h6-7,16-18,20H,1-5,8-15H2
InChIKeyAFEOSDDRQFZPOQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.39
Rot. Bonds7

About 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103319) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103319
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIInChI=1S/C28H32FN3O2/c29-23-6-7-24-25(18-23)34-30-27(24)20-9-13-31(14-10-20)12-3-1-2-4-19-16-21-5-8-26(33)32-15-11-22(17-19)28(21)32/h6-7,16-18,20H,1-5,8-15H2
InChIKeyAFEOSDDRQFZPOQ-UHFFFAOYSA-N
XLogP5.39
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

CID 172972
CID 172972
CID 9953269
CID 9953269
CID 10318177
CID 10318177
CID 135401162
CID 135401162
CID 18348826
CID 18348826
CID 129103161
CID 129103161
CID 129103315
CID 129103315
CID 129103318
CID 129103318
CID 3073076
CID 3073076
CID 44404422
CID 44404422
CID 44404453
CID 44404453
CID 44404456
CID 44404456

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103319) is 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3.
What is the InChIKey of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is AFEOSDDRQFZPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-23-6-7-24-25(18-23)34-30-27(24)20-9-13-31(14-10-20)12-3-1-2-4-19-16-21-5-8-26(33)32-15-11-22(17-19)28(21)32/h6-7,16-18,20H,1-5,8-15H2.
What are the key properties of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 461.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).