5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride

C23H23ClFN3O4 — CID 67559349

IUPAC5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride
SMILESCCc1c(N2CCC(c3noc4cc(F)ccc34)CC2)cc2c(c1OC)C(=O)NC2=O.Cl
InChIInChI=1S/C23H22FN3O4.ClH/c1-3-14-17(11-16-19(21(14)30-2)23(29)25-22(16)28)27-8-6-12(7-9-27)20-15-5-4-13(24)10-18(15)31-26-20;/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,28,29);1H
InChIKeyZIWHFKBGMDVZCJ-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.23
Rot. Bonds4

About 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride

5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride (PubChem CID 67559349) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride
PubChem CID67559349
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride
SMILESCCc1c(N2CCC(c3noc4cc(F)ccc34)CC2)cc2c(c1OC)C(=O)NC2=O.Cl
InChIInChI=1S/C23H22FN3O4.ClH/c1-3-14-17(11-16-19(21(14)30-2)23(29)25-22(16)28)27-8-6-12(7-9-27)20-15-5-4-13(24)10-18(15)31-26-20;/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,28,29);1H
InChIKeyZIWHFKBGMDVZCJ-UHFFFAOYSA-N
XLogP4.23
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.23
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

(E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione
CID 67558933
4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one
CID 67626377
6-fluoro-3-[1-(3-methoxy-4-methyl-2-propoxyphenyl)piperidin-4-yl]-1,2-benzoxazole
CID 57303749
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione
CID 131719738
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
4-chloro-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 138038811
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
6-fluoro-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,2-benzoxazole
CID 163344185
6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride
CID 159928028
6-fluoro-3-[1-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-1,2-benzoxazole
CID 163344342
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride (CID 67559349) is 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride is CCc1c(N2CCC(c3noc4cc(F)ccc34)CC2)cc2c(c1OC)C(=O)NC2=O.Cl.
What is the InChIKey of 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride?
The InChIKey is ZIWHFKBGMDVZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4.ClH/c1-3-14-17(11-16-19(21(14)30-2)23(29)25-22(16)28)27-8-6-12(7-9-27)20-15-5-4-13(24)10-18(15)31-26-20;/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,28,29);1H.
What are the key properties of 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride?
5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride has a molecular weight of 459.91 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 67559349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).