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

C19H18BrNO2 — CID 67763789

IUPAC1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one
SMILESO=C1CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1
InChIInChI=1S/C19H18BrNO2/c20-14-5-6-18-17(11-14)19(21-9-7-15(22)8-10-21)16-4-2-1-3-13(16)12-23-18/h1-6,11,19H,7-10,12H2
InChIKeyLCLQRQGVEPIDKB-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.10
Rot. Bonds1

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

1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one (PubChem CID 67763789) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one.

Molecular Properties

Compound Name1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one
PubChem CID67763789
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one
SMILESO=C1CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1
InChIInChI=1S/C19H18BrNO2/c20-14-5-6-18-17(11-14)19(21-9-7-15(22)8-10-21)16-4-2-1-3-13(16)12-23-18/h1-6,11,19H,7-10,12H2
InChIKeyLCLQRQGVEPIDKB-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
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)piperidin-4-one?
The IUPAC name of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one (CID 67763789) is 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one.
What is the SMILES notation for 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one?
The canonical SMILES for 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one is O=C1CCN(C2c3ccccc3COc3ccc(Br)cc32)CC1.
What is the InChIKey of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one?
The InChIKey is LCLQRQGVEPIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c20-14-5-6-18-17(11-14)19(21-9-7-15(22)8-10-21)16-4-2-1-3-13(16)12-23-18/h1-6,11,19H,7-10,12H2.
What are the key properties of 1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one?
1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one has a molecular weight of 372.26 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 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)piperidin-4-one is sourced from PubChem (CID 67763789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).