1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one

C24H24N2O3 — CID 155282553

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one
SMILESO=C(CCN1CC2C=CC(c3ccncc3)=CC2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N2O3/c27-22(19-3-4-23-24(14-19)29-12-11-28-23)7-10-26-15-20-2-1-18(13-21(20)16-26)17-5-8-25-9-6-17/h1-6,8-9,13-14,20-21H,7,10-12,15-16H2
InChIKeyDCCIPVHEJJSYEV-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.63
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one (PubChem CID 155282553) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one
PubChem CID155282553
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one
SMILESO=C(CCN1CC2C=CC(c3ccncc3)=CC2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N2O3/c27-22(19-3-4-23-24(14-19)29-12-11-28-23)7-10-26-15-20-2-1-18(13-21(20)16-26)17-5-8-25-9-6-17/h1-6,8-9,13-14,20-21H,7,10-12,15-16H2
InChIKeyDCCIPVHEJJSYEV-UHFFFAOYSA-N
XLogP3.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one (CID 155282553) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one is O=C(CCN1CC2C=CC(c3ccncc3)=CC2C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one?
The InChIKey is DCCIPVHEJJSYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-22(19-3-4-23-24(14-19)29-12-11-28-23)7-10-26-15-20-2-1-18(13-21(20)16-26)17-5-8-25-9-6-17/h1-6,8-9,13-14,20-21H,7,10-12,15-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one has a molecular weight of 388.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 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-(5-pyridin-4-yl-1,3,3a,7a-tetrahydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 155282553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).