(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone

C18H16ClNO3 — CID 110647111

IUPAC(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C18H16ClNO3/c19-15-3-1-2-13(8-15)18(21)20-5-4-12-9-16-17(10-14(12)11-20)23-7-6-22-16/h1-3,8-10H,4-7,11H2
InChIKeyZBTYOHYQCKRKGC-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.31
Rot. Bonds1

About (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone

(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone (PubChem CID 110647111) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
PubChem CID110647111
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C18H16ClNO3/c19-15-3-1-2-13(8-15)18(21)20-5-4-12-9-16-17(10-14(12)11-20)23-7-6-22-16/h1-3,8-10H,4-7,11H2
InChIKeyZBTYOHYQCKRKGC-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone
CID 110647121
(3-chlorophenyl)-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112535736
N-(4-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxamide
CID 110647107
7-(3-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 110476741
(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-chlorophenyl)methanone
CID 112533950
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
(3-chlorophenyl)-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)piperidin-1-yl]methanone
CID 113096138
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[4-(dimethylamino)phenyl]methanone
CID 110661408
2,3-dihydro-1,4-benzodioxin-6-yl(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30454724
5-(3-chlorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914413
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone (CID 110647111) is (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone is O=C(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3.
What is the InChIKey of (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone?
The InChIKey is ZBTYOHYQCKRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-15-3-1-2-13(8-15)18(21)20-5-4-12-9-16-17(10-14(12)11-20)23-7-6-22-16/h1-3,8-10H,4-7,11H2.
What are the key properties of (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone?
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone has a molecular weight of 329.78 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone is sourced from PubChem (CID 110647111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).