1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one

C23H24N2O3 — CID 178137097

IUPAC1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cc[nH]c2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C23H24N2O3/c26-21(5-8-25-7-4-19(15-25)18-3-6-24-14-18)17-2-1-16-12-22-23(13-20(16)11-17)28-10-9-27-22/h1-3,6,11-14,19,24H,4-5,7-10,15H2
InChIKeyAXXUYOZPZNBABB-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.00
Rot. Bonds5

About 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137097) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID178137097
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cc[nH]c2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C23H24N2O3/c26-21(5-8-25-7-4-19(15-25)18-3-6-24-14-18)17-2-1-16-12-22-23(13-20(16)11-17)28-10-9-27-22/h1-3,6,11-14,19,24H,4-5,7-10,15H2
InChIKeyAXXUYOZPZNBABB-UHFFFAOYSA-N
XLogP4.00
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14570109
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CID 14570112
CID 14570110
CID 14570110
CID 172450924
CID 172450924
CID 155282496
CID 155282496
CID 155282553
CID 155282553
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CID 145204804
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CID 165394315

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 178137097) is 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC(c2cc[nH]c2)C1)c1ccc2cc3c(cc2c1)OCCO3.
What is the InChIKey of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is AXXUYOZPZNBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-21(5-8-25-7-4-19(15-25)18-3-6-24-14-18)17-2-1-16-12-22-23(13-20(16)11-17)28-10-9-27-22/h1-3,6,11-14,19,24H,4-5,7-10,15H2.
What are the key properties of 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one?
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 376.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(1H-pyrrol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).