1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride

C21H24ClNO3 — CID 2893616

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCc2ccccc2CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO3.ClH/c23-19(18-5-6-20-21(15-18)25-14-13-24-20)9-12-22-10-7-16-3-1-2-4-17(16)8-11-22;/h1-6,15H,7-14H2;1H
InChIKeyCEIWTDURXPDQPR-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.55
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride (PubChem CID 2893616) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride
PubChem CID2893616
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCc2ccccc2CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO3.ClH/c23-19(18-5-6-20-21(15-18)25-14-13-24-20)9-12-22-10-7-16-3-1-2-4-17(16)8-11-22;/h1-6,15H,7-14H2;1H
InChIKeyCEIWTDURXPDQPR-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride (CID 2893616) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride is Cl.O=C(CCN1CCc2ccccc2CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride?
The InChIKey is CEIWTDURXPDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.ClH/c23-19(18-5-6-20-21(15-18)25-14-13-24-20)9-12-22-10-7-16-3-1-2-4-17(16)8-11-22;/h1-6,15H,7-14H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 2893616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).