3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine

C19H19ClN2O — CID 13074569

IUPAC3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3
InChIKeyJGIWJHKDXSZETF-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.91
Rot. Bonds1

About 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine

3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine (PubChem CID 13074569) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine
PubChem CID13074569
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3
InChIKeyJGIWJHKDXSZETF-UHFFFAOYSA-N
XLogP4.91
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine (CID 13074569) is 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine is CN1CCC(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is JGIWJHKDXSZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine?
3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 326.83 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 13074569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).