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

C26H32FN3O3 — CID 14576394

IUPAC4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1C2C3CCC(CC3)C2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H32FN3O3/c27-19-7-8-20-21(15-19)33-28-24(20)18-9-13-29(14-10-18)11-1-2-12-30-25(31)22-16-3-4-17(6-5-16)23(22)26(30)32/h7-8,15-18,22-23H,1-6,9-14H2
InChIKeyNYHLWGBWWYCIKA-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.35
Rot. Bonds6

About 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

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 (PubChem CID 14576394) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID14576394
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1C2C3CCC(CC3)C2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H32FN3O3/c27-19-7-8-20-21(15-19)33-28-24(20)18-9-13-29(14-10-18)11-1-2-12-30-25(31)22-16-3-4-17(6-5-16)23(22)26(30)32/h7-8,15-18,22-23H,1-6,9-14H2
InChIKeyNYHLWGBWWYCIKA-UHFFFAOYSA-N
XLogP4.35
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 10451362
Isoindoline, 12
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Isoindoline, 11
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Isoindoline, 15
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(3~{s})-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-3-Phenyl-3~{h}-Isoindol-1-One
CID 78428091
6-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103161
6-[5-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103318
(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561

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[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C3CCC(CC3)C2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 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?
The InChIKey is NYHLWGBWWYCIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c27-19-7-8-20-21(15-19)33-28-24(20)18-9-13-29(14-10-18)11-1-2-12-30-25(31)22-16-3-4-17(6-5-16)23(22)26(30)32/h7-8,15-18,22-23H,1-6,9-14H2.
What are the key properties of 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?
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 has a molecular weight of 453.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 14576394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).