1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

C23H23Br2FN2O3 — CID 142625452

IUPAC1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCCC(Oc1c(Br)cc(C(C)=O)cc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23Br2FN2O3/c1-3-21(30-23-18(24)10-15(13(2)29)11-19(23)25)28-8-6-14(7-9-28)22-17-5-4-16(26)12-20(17)31-27-22/h4-5,10-12,14,21H,3,6-9H2,1-2H3
InChIKeyKCYBWPVSPQPHCZ-UHFFFAOYSA-N
MW554.25 g/mol
LogP6.69
Rot. Bonds6

About 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 142625452) has the molecular formula C23H23Br2FN2O3 and a molecular weight of 554.25 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID142625452
Molecular FormulaC23H23Br2FN2O3
Molecular Weight554.25 g/mol
Exact Mass552.01
IUPAC Name1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCCC(Oc1c(Br)cc(C(C)=O)cc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23Br2FN2O3/c1-3-21(30-23-18(24)10-15(13(2)29)11-19(23)25)28-8-6-14(7-9-28)22-17-5-4-16(26)12-20(17)31-27-22/h4-5,10-12,14,21H,3,6-9H2,1-2H3
InChIKeyKCYBWPVSPQPHCZ-UHFFFAOYSA-N
XLogP6.69
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.25
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (CID 142625452) is 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is CCC(Oc1c(Br)cc(C(C)=O)cc1Br)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is KCYBWPVSPQPHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2FN2O3/c1-3-21(30-23-18(24)10-15(13(2)29)11-19(23)25)28-8-6-14(7-9-28)22-17-5-4-16(26)12-20(17)31-27-22/h4-5,10-12,14,21H,3,6-9H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 554.25 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 142625452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).