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

C24H26FN3O5 — CID 10503947

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26FN3O5/c1-27(18-4-6-20-22(14-18)32-15-31-20)24(29)30-12-2-9-28-10-7-16(8-11-28)23-19-5-3-17(25)13-21(19)33-26-23/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyNKGXOJDPHNNUBQ-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.54
Rot. Bonds6

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

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate (PubChem CID 10503947) 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-(1,3-benzodioxol-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate
PubChem CID10503947
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-(1,3-benzodioxol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26FN3O5/c1-27(18-4-6-20-22(14-18)32-15-31-20)24(29)30-12-2-9-28-10-7-16(8-11-28)23-19-5-3-17(25)13-21(19)33-26-23/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyNKGXOJDPHNNUBQ-UHFFFAOYSA-N
XLogP4.54
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
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)-N-methylcarbamate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate (CID 10503947) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate.
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)-N-methylcarbamate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate is CN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate?
The InChIKey is NKGXOJDPHNNUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-27(18-4-6-20-22(14-18)32-15-31-20)24(29)30-12-2-9-28-10-7-16(8-11-28)23-19-5-3-17(25)13-21(19)33-26-23/h3-6,13-14,16H,2,7-12,15H2,1H3.
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)-N-methylcarbamate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)-N-methylcarbamate has a molecular weight of 455.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 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)-N-methylcarbamate is sourced from PubChem (CID 10503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).