2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one

C24H20N2O5 — CID 5308601

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O5/c27-24-18-4-2-1-3-17(18)23(25-16-6-8-19-22(12-16)29-10-9-28-19)26(24)13-15-5-7-20-21(11-15)31-14-30-20/h1-8,11-12,23,25H,9-10,13-14H2
InChIKeyCAJQOVPEDOVOOP-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.95
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one (PubChem CID 5308601) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one
PubChem CID5308601
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O5/c27-24-18-4-2-1-3-17(18)23(25-16-6-8-19-22(12-16)29-10-9-28-19)26(24)13-15-5-7-20-21(11-15)31-14-30-20/h1-8,11-12,23,25H,9-10,13-14H2
InChIKeyCAJQOVPEDOVOOP-UHFFFAOYSA-N
XLogP3.95
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one (CID 5308601) is 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one?
The InChIKey is CAJQOVPEDOVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-24-18-4-2-1-3-17(18)23(25-16-6-8-19-22(12-16)29-10-9-28-19)26(24)13-15-5-7-20-21(11-15)31-14-30-20/h1-8,11-12,23,25H,9-10,13-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one has a molecular weight of 416.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one is sourced from PubChem (CID 5308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).