1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one

C15H16Cl3NO3 — CID 11793180

IUPAC1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc2c(cc1OC)C1(C(C)Cl)N(CC2)C(=O)C1(Cl)Cl
InChIInChI=1S/C15H16Cl3NO3/c1-8(16)14-10-7-12(22-3)11(21-2)6-9(10)4-5-19(14)13(20)15(14,17)18/h6-8H,4-5H2,1-3H3
InChIKeyCQVCDXUIWATXTK-UHFFFAOYSA-N
MW364.66 g/mol
LogP3.10
Rot. Bonds3

About 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one

1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one (PubChem CID 11793180) has the molecular formula C15H16Cl3NO3 and a molecular weight of 364.66 g/mol. Its IUPAC name is 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
PubChem CID11793180
Molecular FormulaC15H16Cl3NO3
Molecular Weight364.66 g/mol
Exact Mass363.02
IUPAC Name1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc2c(cc1OC)C1(C(C)Cl)N(CC2)C(=O)C1(Cl)Cl
InChIInChI=1S/C15H16Cl3NO3/c1-8(16)14-10-7-12(22-3)11(21-2)6-9(10)4-5-19(14)13(20)15(14,17)18/h6-8H,4-5H2,1-3H3
InChIKeyCQVCDXUIWATXTK-UHFFFAOYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one with MolForge

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
CID 101134435
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal
CID 11324508
(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one
CID 146388646
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one?
The IUPAC name of 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one (CID 11793180) is 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one.
What is the SMILES notation for 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one?
The canonical SMILES for 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one is COc1cc2c(cc1OC)C1(C(C)Cl)N(CC2)C(=O)C1(Cl)Cl.
What is the InChIKey of 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one?
The InChIKey is CQVCDXUIWATXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3NO3/c1-8(16)14-10-7-12(22-3)11(21-2)6-9(10)4-5-19(14)13(20)15(14,17)18/h6-8H,4-5H2,1-3H3.
What are the key properties of 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one?
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one has a molecular weight of 364.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 11793180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).