1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol

C22H24BrNO2 — CID 142776196

IUPAC1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
SMILESOC1CCN(CCC=C2c3ccccc3COc3cc(Br)ccc32)CC1
InChIInChI=1S/C22H24BrNO2/c23-17-7-8-21-20(6-3-11-24-12-9-18(25)10-13-24)19-5-2-1-4-16(19)15-26-22(21)14-17/h1-2,4-8,14,18,25H,3,9-13,15H2
InChIKeyFYNZGEQXIPGKOE-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.62
Rot. Bonds3

About 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol

1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol (PubChem CID 142776196) has the molecular formula C22H24BrNO2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
PubChem CID142776196
Molecular FormulaC22H24BrNO2
Molecular Weight414.34 g/mol
Exact Mass413.10
IUPAC Name1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
SMILESOC1CCN(CCC=C2c3ccccc3COc3cc(Br)ccc32)CC1
InChIInChI=1S/C22H24BrNO2/c23-17-7-8-21-20(6-3-11-24-12-9-18(25)10-13-24)19-5-2-1-4-16(19)15-26-22(21)14-17/h1-2,4-8,14,18,25H,3,9-13,15H2
InChIKeyFYNZGEQXIPGKOE-UHFFFAOYSA-N
XLogP4.62
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol?
The IUPAC name of 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol (CID 142776196) is 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol is OC1CCN(CCC=C2c3ccccc3COc3cc(Br)ccc32)CC1.
What is the InChIKey of 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol?
The InChIKey is FYNZGEQXIPGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO2/c23-17-7-8-21-20(6-3-11-24-12-9-18(25)10-13-24)19-5-2-1-4-16(19)15-26-22(21)14-17/h1-2,4-8,14,18,25H,3,9-13,15H2.
What are the key properties of 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol?
1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol has a molecular weight of 414.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 142776196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).