(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H16ClNO3 — CID 35811749

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClNO3/c19-15-9-14(10-16-17(15)23-8-7-22-16)18(21)20-6-5-12-3-1-2-4-13(12)11-20/h1-4,9-10H,5-8,11H2
InChIKeyZKWWMTLVAURTMM-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.31
Rot. Bonds1

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 35811749) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID35811749
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClNO3/c19-15-9-14(10-16-17(15)23-8-7-22-16)18(21)20-6-5-12-3-1-2-4-13(12)11-20/h1-4,9-10H,5-8,11H2
InChIKeyZKWWMTLVAURTMM-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 (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 32765898
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 51277451
(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one
CID 97351154
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 8891490

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 35811749) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCc2ccccc2C1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZKWWMTLVAURTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-15-9-14(10-16-17(15)23-8-7-22-16)18(21)20-6-5-12-3-1-2-4-13(12)11-20/h1-4,9-10H,5-8,11H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-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 (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 35811749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).