[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H19FN4O3 — CID 122258499

IUPAC[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H19FN4O3/c18-11-8-19-17(20-9-11)24-12-4-3-7-22(10-12)16(23)15-13-5-1-2-6-14(13)25-21-15/h8-9,12H,1-7,10H2
InChIKeyXZGRHONBMWPZNY-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.17
Rot. Bonds3

About [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 122258499) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID122258499
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H19FN4O3/c18-11-8-19-17(20-9-11)24-12-4-3-7-22(10-12)16(23)15-13-5-1-2-6-14(13)25-21-15/h8-9,12H,1-7,10H2
InChIKeyXZGRHONBMWPZNY-UHFFFAOYSA-N
XLogP2.17
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 122258499) is [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is XZGRHONBMWPZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-11-8-19-17(20-9-11)24-12-4-3-7-22(10-12)16(23)15-13-5-1-2-6-14(13)25-21-15/h8-9,12H,1-7,10H2.
What are the key properties of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 346.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122258499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).