3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

C22H19N3O3 — CID 5308203

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccnc(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H19N3O3/c1-14-8-9-23-20(12-14)25-21(16-4-2-3-5-17(16)22(25)26)24-15-6-7-18-19(13-15)28-11-10-27-18/h2-9,12-13,21,24H,10-11H2,1H3
InChIKeyRYHBVHBWFMYMQN-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.93
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5308203) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5308203
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccnc(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H19N3O3/c1-14-8-9-23-20(12-14)25-21(16-4-2-3-5-17(16)22(25)26)24-15-6-7-18-19(13-15)28-11-10-27-18/h2-9,12-13,21,24H,10-11H2,1H3
InChIKeyRYHBVHBWFMYMQN-UHFFFAOYSA-N
XLogP3.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5308203) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is RYHBVHBWFMYMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-8-9-23-20(12-14)25-21(16-4-2-3-5-17(16)22(25)26)24-15-6-7-18-19(13-15)28-11-10-27-18/h2-9,12-13,21,24H,10-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 373.41 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).