2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride

C23H27BrCl3N3O3 — CID 131719166

IUPAC2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccc(Cl)cc2CCN1CCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C23H25BrClN3O3.2ClH/c24-17-14-20(22-21(15-17)30-11-12-31-22)27-8-5-26(6-9-27)7-10-28-4-3-16-13-18(25)1-2-19(16)23(28)29;;/h1-2,13-15H,3-12H2;2*1H
InChIKeyJPMFVWBLAJZWLU-UHFFFAOYSA-N
MW579.75 g/mol
LogP4.54
Rot. Bonds4

About 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride

2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride (PubChem CID 131719166) has the molecular formula C23H27BrCl3N3O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride
PubChem CID131719166
Molecular FormulaC23H27BrCl3N3O3
Molecular Weight579.75 g/mol
Exact Mass577.03
IUPAC Name2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccc(Cl)cc2CCN1CCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C23H25BrClN3O3.2ClH/c24-17-14-20(22-21(15-17)30-11-12-31-22)27-8-5-26(6-9-27)7-10-28-4-3-16-13-18(25)1-2-19(16)23(28)29;;/h1-2,13-15H,3-12H2;2*1H
InChIKeyJPMFVWBLAJZWLU-UHFFFAOYSA-N
XLogP4.54
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride?
The IUPAC name of 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride (CID 131719166) is 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride.
What is the SMILES notation for 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride?
The canonical SMILES for 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride is Cl.Cl.O=C1c2ccc(Cl)cc2CCN1CCN1CCN(c2cc(Br)cc3c2OCCO3)CC1.
What is the InChIKey of 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride?
The InChIKey is JPMFVWBLAJZWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O3.2ClH/c24-17-14-20(22-21(15-17)30-11-12-31-22)27-8-5-26(6-9-27)7-10-28-4-3-16-13-18(25)1-2-19(16)23(28)29;;/h1-2,13-15H,3-12H2;2*1H.
What are the key properties of 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride?
2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride has a molecular weight of 579.75 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one;dihydrochloride is sourced from PubChem (CID 131719166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).