6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole

C18H21FN4O — CID 163352118

IUPAC6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1cnn(CCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C18H21FN4O/c1-13-11-20-23(12-13)9-8-22-6-4-14(5-7-22)18-16-3-2-15(19)10-17(16)24-21-18/h2-3,10-12,14H,4-9H2,1H3
InChIKeyAGYUWGGFVAXTPE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.35
Rot. Bonds4

About 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 163352118) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID163352118
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1cnn(CCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C18H21FN4O/c1-13-11-20-23(12-13)9-8-22-6-4-14(5-7-22)18-16-3-2-15(19)10-17(16)24-21-18/h2-3,10-12,14H,4-9H2,1H3
InChIKeyAGYUWGGFVAXTPE-UHFFFAOYSA-N
XLogP3.35
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole (CID 163352118) is 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole is Cc1cnn(CCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is AGYUWGGFVAXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-13-11-20-23(12-13)9-8-22-6-4-14(5-7-22)18-16-3-2-15(19)10-17(16)24-21-18/h2-3,10-12,14H,4-9H2,1H3.
What are the key properties of 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 328.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 163352118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).