1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol

C22H25FN2O4 — CID 67071208

IUPAC1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CC2(c3noc4cc(F)ccc34)CCNCC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-27-17-3-5-18(6-4-17)28-14-16(26)13-22(8-10-24-11-9-22)21-19-7-2-15(23)12-20(19)29-25-21/h2-7,12,16,24,26H,8-11,13-14H2,1H3
InChIKeyMRBSTOWZJSAHOR-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol

1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 67071208) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID67071208
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CC2(c3noc4cc(F)ccc34)CCNCC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-27-17-3-5-18(6-4-17)28-14-16(26)13-22(8-10-24-11-9-22)21-19-7-2-15(23)12-20(19)29-25-21/h2-7,12,16,24,26H,8-11,13-14H2,1H3
InChIKeyMRBSTOWZJSAHOR-UHFFFAOYSA-N
XLogP3.43
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol (CID 67071208) is 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OCC(O)CC2(c3noc4cc(F)ccc34)CCNCC2)cc1.
What is the InChIKey of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is MRBSTOWZJSAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-27-17-3-5-18(6-4-17)28-14-16(26)13-22(8-10-24-11-9-22)21-19-7-2-15(23)12-20(19)29-25-21/h2-7,12,16,24,26H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol?
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 400.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 67071208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).