1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone

C23H25FN2O4 — CID 10431812

IUPAC1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN2O4/c1-15(27)17-3-6-20(22(13-17)28-2)29-12-11-26-9-7-16(8-10-26)23-19-5-4-18(24)14-21(19)30-25-23/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyGUFAQOUWNNKLJJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.44
Rot. Bonds7

About 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone

1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone (PubChem CID 10431812) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
PubChem CID10431812
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN2O4/c1-15(27)17-3-6-20(22(13-17)28-2)29-12-11-26-9-7-16(8-10-26)23-19-5-4-18(24)14-21(19)30-25-23/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyGUFAQOUWNNKLJJ-UHFFFAOYSA-N
XLogP4.44
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone (CID 10431812) is 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The InChIKey is GUFAQOUWNNKLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15(27)17-3-6-20(22(13-17)28-2)29-12-11-26-9-7-16(8-10-26)23-19-5-4-18(24)14-21(19)30-25-23/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone has a molecular weight of 412.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10431812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).