N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride

C20H23ClN2O2S — CID 3088229

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride
SMILESCl.O=C(CN1CCOCC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C20H22N2O2S.ClH/c23-19(13-22-9-11-24-12-10-22)21-20-16-6-2-1-5-15(16)14-25-18-8-4-3-7-17(18)20;/h1-8,20H,9-14H2,(H,21,23);1H
InChIKeyZABORCCPJXIZPW-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.25
Rot. Bonds3

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride (PubChem CID 3088229) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride
PubChem CID3088229
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride
SMILESCl.O=C(CN1CCOCC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C20H22N2O2S.ClH/c23-19(13-22-9-11-24-12-10-22)21-20-16-6-2-1-5-15(16)14-25-18-8-4-3-7-17(18)20;/h1-8,20H,9-14H2,(H,21,23);1H
InChIKeyZABORCCPJXIZPW-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride (CID 3088229) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride is Cl.O=C(CN1CCOCC1)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride?
The InChIKey is ZABORCCPJXIZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S.ClH/c23-19(13-22-9-11-24-12-10-22)21-20-16-6-2-1-5-15(16)14-25-18-8-4-3-7-17(18)20;/h1-8,20H,9-14H2,(H,21,23);1H.
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride has a molecular weight of 390.94 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-morpholin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 3088229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).