1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one

C20H18N2O3 — CID 155282496

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one
SMILESO=C(CCNc1ccc2cnccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O3/c23-18(15-2-4-19-20(12-15)25-10-9-24-19)6-8-22-17-3-1-16-13-21-7-5-14(16)11-17/h1-5,7,11-13,22H,6,8-10H2
InChIKeyXMDOJKPEBSDMLS-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.69
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one (PubChem CID 155282496) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one
PubChem CID155282496
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one
SMILESO=C(CCNc1ccc2cnccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O3/c23-18(15-2-4-19-20(12-15)25-10-9-24-19)6-8-22-17-3-1-16-13-21-7-5-14(16)11-17/h1-5,7,11-13,22H,6,8-10H2
InChIKeyXMDOJKPEBSDMLS-UHFFFAOYSA-N
XLogP3.69
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one (CID 155282496) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one is O=C(CCNc1ccc2cnccc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one?
The InChIKey is XMDOJKPEBSDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-18(15-2-4-19-20(12-15)25-10-9-24-19)6-8-22-17-3-1-16-13-21-7-5-14(16)11-17/h1-5,7,11-13,22H,6,8-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one has a molecular weight of 334.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(isoquinolin-6-ylamino)propan-1-one is sourced from PubChem (CID 155282496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).