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

C26H30FN3O5 — CID 11799031

IUPAC6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H30FN3O5/c27-19-5-7-21-23(15-19)35-29-25(21)18-9-12-30(13-10-18)11-3-1-2-4-14-32-26(31)28-20-6-8-22-24(16-20)34-17-33-22/h5-8,15-16,18H,1-4,9-14,17H2,(H,28,31)
InChIKeyPOLDHXYZYRGQIS-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.68
Rot. Bonds9

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

6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 11799031) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID11799031
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H30FN3O5/c27-19-5-7-21-23(15-19)35-29-25(21)18-9-12-30(13-10-18)11-3-1-2-4-14-32-26(31)28-20-6-8-22-24(16-20)34-17-33-22/h5-8,15-16,18H,1-4,9-14,17H2,(H,28,31)
InChIKeyPOLDHXYZYRGQIS-UHFFFAOYSA-N
XLogP5.68
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.68
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 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate (CID 11799031) is 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)OCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is POLDHXYZYRGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5/c27-19-5-7-21-23(15-19)35-29-25(21)18-9-12-30(13-10-18)11-3-1-2-4-14-32-26(31)28-20-6-8-22-24(16-20)34-17-33-22/h5-8,15-16,18H,1-4,9-14,17H2,(H,28,31).
What are the key properties of 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate?
6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 483.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexyl N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 11799031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).