3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride

C23H25ClFN3O5 — CID 3081914

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24FN3O5.ClH/c24-16-2-4-18-20(12-16)32-26-22(18)15-6-9-27(10-7-15)8-1-11-29-23(28)25-17-3-5-19-21(13-17)31-14-30-19;/h2-5,12-13,15H,1,6-11,14H2,(H,25,28);1H
InChIKeyGYGUWRJKLIJBQP-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.94
Rot. Bonds6

About 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride (PubChem CID 3081914) has the molecular formula C23H25ClFN3O5 and a molecular weight of 477.92 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride
PubChem CID3081914
Molecular FormulaC23H25ClFN3O5
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24FN3O5.ClH/c24-16-2-4-18-20(12-16)32-26-22(18)15-6-9-27(10-7-15)8-1-11-29-23(28)25-17-3-5-19-21(13-17)31-14-30-19;/h2-5,12-13,15H,1,6-11,14H2,(H,25,28);1H
InChIKeyGYGUWRJKLIJBQP-UHFFFAOYSA-N
XLogP4.94
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride (CID 3081914) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride is Cl.O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride?
The InChIKey is GYGUWRJKLIJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5.ClH/c24-16-2-4-18-20(12-16)32-26-22(18)15-6-9-27(10-7-15)8-1-11-29-23(28)25-17-3-5-19-21(13-17)31-14-30-19;/h2-5,12-13,15H,1,6-11,14H2,(H,25,28);1H.
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride has a molecular weight of 477.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate;hydrochloride is sourced from PubChem (CID 3081914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).