4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione

C22H20FN3O4 — CID 131719738

IUPAC4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C22H20FN3O4/c23-14-4-5-15-18(12-14)30-25-20(15)13-6-8-26(9-7-13)10-11-29-17-3-1-2-16-19(17)22(28)24-21(16)27/h1-5,12-13H,6-11H2,(H,24,27,28)
InChIKeyBOQBOMJTIGPDLV-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.11
Rot. Bonds5

About 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione

4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 131719738) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione
PubChem CID131719738
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C22H20FN3O4/c23-14-4-5-15-18(12-14)30-25-20(15)13-6-8-26(9-7-13)10-11-29-17-3-1-2-16-19(17)22(28)24-21(16)27/h1-5,12-13H,6-11H2,(H,24,27,28)
InChIKeyBOQBOMJTIGPDLV-UHFFFAOYSA-N
XLogP3.11
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
CID 67593388
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67655716
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
CID 158688276
3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid
CID 70028925
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
CID 70244236
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride
CID 67559349
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione (CID 131719738) is 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione is O=C1NC(=O)c2c(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21.
What is the InChIKey of 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione?
The InChIKey is BOQBOMJTIGPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-14-4-5-15-18(12-14)30-25-20(15)13-6-8-26(9-7-13)10-11-29-17-3-1-2-16-19(17)22(28)24-21(16)27/h1-5,12-13H,6-11H2,(H,24,27,28).
What are the key properties of 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione?
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 409.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 131719738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).