3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

C24H26FN3O5 — CID 10321782

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H26FN3O5/c25-17-2-4-19-21(14-17)33-27-23(19)16-6-9-28(10-7-16)8-1-11-32-24(29)26-18-3-5-20-22(15-18)31-13-12-30-20/h2-5,14-16H,1,6-13H2,(H,26,29)
InChIKeyCVRZQGCDTFJENA-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.56
Rot. Bonds6

About 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (PubChem CID 10321782) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
PubChem CID10321782
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H26FN3O5/c25-17-2-4-19-21(14-17)33-27-23(19)16-6-9-28(10-7-16)8-1-11-32-24(29)26-18-3-5-20-22(15-18)31-13-12-30-20/h2-5,14-16H,1,6-13H2,(H,26,29)
InChIKeyCVRZQGCDTFJENA-UHFFFAOYSA-N
XLogP4.56
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.56
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-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (CID 10321782) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is O=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The InChIKey is CVRZQGCDTFJENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c25-17-2-4-19-21(14-17)33-27-23(19)16-6-9-28(10-7-16)8-1-11-32-24(29)26-18-3-5-20-22(15-18)31-13-12-30-20/h2-5,14-16H,1,6-13H2,(H,26,29).
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate has a molecular weight of 455.49 g/mol, XLogP of 4.56, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is sourced from PubChem (CID 10321782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).