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

C28H32FN3O3 — CID 129103315

IUPAC6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIInChI=1S/C28H32FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18,24,33H,1-4,7-14H2
InChIKeyHRYKMSOBBFZAAT-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.89
Rot. Bonds7

About 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103315) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103315
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIInChI=1S/C28H32FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18,24,33H,1-4,7-14H2
InChIKeyHRYKMSOBBFZAAT-UHFFFAOYSA-N
XLogP4.89
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103315) is 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-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]-1-hydroxypentyl]-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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3.
What is the InChIKey of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is HRYKMSOBBFZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18,24,33H,1-4,7-14H2.
What are the key properties of 6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 477.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).