1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol

C25H24BrNO2 — CID 22124531

IUPAC1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H24BrNO2/c26-20-10-11-23-22(16-20)24(21-9-5-4-6-18(21)17-29-23)27-14-12-25(28,13-15-27)19-7-2-1-3-8-19/h1-11,16,24,28H,12-15,17H2
InChIKeyCJADYHZNJKIIRT-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.41
Rot. Bonds2

About 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol

1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol (PubChem CID 22124531) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol
PubChem CID22124531
Molecular FormulaC25H24BrNO2
Molecular Weight450.38 g/mol
Exact Mass449.10
IUPAC Name1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H24BrNO2/c26-20-10-11-23-22(16-20)24(21-9-5-4-6-18(21)17-29-23)27-14-12-25(28,13-15-27)19-7-2-1-3-8-19/h1-11,16,24,28H,12-15,17H2
InChIKeyCJADYHZNJKIIRT-UHFFFAOYSA-N
XLogP5.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol?
The IUPAC name of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol (CID 22124531) is 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1.
What is the InChIKey of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol?
The InChIKey is CJADYHZNJKIIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c26-20-10-11-23-22(16-20)24(21-9-5-4-6-18(21)17-29-23)27-14-12-25(28,13-15-27)19-7-2-1-3-8-19/h1-11,16,24,28H,12-15,17H2.
What are the key properties of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol?
1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol has a molecular weight of 450.38 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol is sourced from PubChem (CID 22124531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).