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

C23H25BrClN3O3 — CID 19375643

IUPAC2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1CCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C23H25BrClN3O3/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
InChIKeyBVXYECZQDZZVBM-UHFFFAOYSA-N
MW506.83 g/mol
LogP3.69
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

2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one (PubChem CID 19375643) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 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.

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
PubChem CID19375643
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
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
SMILESO=C1c2ccc(Cl)cc2CCN1CCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C23H25BrClN3O3/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
InChIKeyBVXYECZQDZZVBM-UHFFFAOYSA-N
XLogP3.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.83
LogP ≤ 53.69
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 with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[4-(7-Bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 19375652
2-[2-[4-(7-Bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-7-chloro-3,4-dihydroisoquinolin-1-one
CID 44212432
7-Chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
CID 44212433
6-Chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
CID 15230559
2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602765
2-(2-(4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)-ethyl)-6-chloro-3,4-dihydroisoquinolin-1(2H)-one, dihydrochloride
CID 131719166
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide
CID 24674661

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?
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 (CID 19375643) 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.
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?
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 is 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?
The InChIKey is BVXYECZQDZZVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/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.
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?
2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one has a molecular weight of 506.83 g/mol, XLogP of 3.69, 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 is sourced from PubChem (CID 19375643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).