7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C28H32FN3O3 — CID 129103316

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIInChI=1S/C28H32FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18,24,33H,1-5,8-14H2
InChIKeyHUQUTKNQWAXHNZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.89
Rot. Bonds6

About 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103316) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103316
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIInChI=1S/C28H32FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18,24,33H,1-5,8-14H2
InChIKeyHUQUTKNQWAXHNZ-UHFFFAOYSA-N
XLogP4.89
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Analyze 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Related Compounds

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103325
1-[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypropyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 166524096
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
8-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 14576395
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 168985992
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
(2S)-N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-2-hydroxypropanamide
CID 163869882
2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 14576387
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(5-fluoro-1H-indol-3-yl)propan-1-ol
CID 176905337
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103316) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is HUQUTKNQWAXHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18,24,33H,1-5,8-14H2.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 477.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxybutyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).