6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole

C19H27FN2O — CID 174359166

IUPAC6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
SMILESCCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C19H27FN2O/c1-2-3-4-5-6-11-22-12-9-15(10-13-22)19-17-8-7-16(20)14-18(17)23-21-19/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyZRZHTMCDOUGPRW-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.12
Rot. Bonds7

About 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole

6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole (PubChem CID 174359166) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
PubChem CID174359166
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
SMILESCCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C19H27FN2O/c1-2-3-4-5-6-11-22-12-9-15(10-13-22)19-17-8-7-16(20)14-18(17)23-21-19/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyZRZHTMCDOUGPRW-UHFFFAOYSA-N
XLogP5.12
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole (CID 174359166) is 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole is CCCCCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole?
The InChIKey is ZRZHTMCDOUGPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-2-3-4-5-6-11-22-12-9-15(10-13-22)19-17-8-7-16(20)14-18(17)23-21-19/h7-8,14-15H,2-6,9-13H2,1H3.
What are the key properties of 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole?
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole has a molecular weight of 318.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole is sourced from PubChem (CID 174359166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).