2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride

C17H18Cl2N2O2 — CID 86006715

IUPAC2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
SMILESCN(C)CCN1C(=O)c2ccccc2Oc2cc(Cl)ccc21.Cl
InChIInChI=1S/C17H17ClN2O2.ClH/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)22-15-6-4-3-5-13(15)17(20)21;/h3-8,11H,9-10H2,1-2H3;1H
InChIKeyYJKWEWJSJSCUMP-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.08
Rot. Bonds3

About 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride

2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride (PubChem CID 86006715) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
PubChem CID86006715
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
SMILESCN(C)CCN1C(=O)c2ccccc2Oc2cc(Cl)ccc21.Cl
InChIInChI=1S/C17H17ClN2O2.ClH/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)22-15-6-4-3-5-13(15)17(20)21;/h3-8,11H,9-10H2,1-2H3;1H
InChIKeyYJKWEWJSJSCUMP-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chlorodibenz(b,f)-1,4-oxazepin-11(10H)-one
CID 76619
10-Ethyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453915
10-Propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453917
10-Isopropyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453918
[4-(3-Chloro-phenyl)-piperazin-1-yl]-(2-methoxy-phenyl)-methanone
CID 646835
(4-(3-Chlorophenyl)piperazin-1-yl)(2-ethoxyphenyl)methanone
CID 871395
1-(5-Chloro-2-methoxybenzoyl)-4-(3-chlorophenyl)piperazine
CID 1010103
(2-Methoxyphenyl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3335915
10-Ally-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453916
7,10-DiMe-DBOA-11one
CID 453931
2-Amino-10-ethyl-8-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453935
N-(2-ethoxybenzyl)-N-(4-chloro-2-phenoxyphenyl)acetamide
CID 11703928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride (CID 86006715) is 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride.
What is the SMILES notation for 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The canonical SMILES for 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride is CN(C)CCN1C(=O)c2ccccc2Oc2cc(Cl)ccc21.Cl.
What is the InChIKey of 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The InChIKey is YJKWEWJSJSCUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2.ClH/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)22-15-6-4-3-5-13(15)17(20)21;/h3-8,11H,9-10H2,1-2H3;1H.
What are the key properties of 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride?
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride has a molecular weight of 353.25 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride is sourced from PubChem (CID 86006715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).