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'}

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

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Related Compounds

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CID 78323434
4-((Benzo[d][1,3]dioxol-5-ylimino)methyl)-3-hydroxy-2-(6-methylpyridin-2-yl)isoquinolin-1(2H)-one
CID 1963098
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
6-(2-hydroxyethoxy)-5-[[2-[[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 90367910
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-methylurea
CID 11583341
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-ethylurea
CID 11705461
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-pyridin-2-ylpropanamide
CID 24761480
4-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-2-methylbenzamide
CID 44188018
4-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-3-methylbenzamide
CID 44188204
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(3-methoxypropylamino)pyridin-4-yl)methylamino)benzamide
CID 44442405
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 164630672
3-[(4-Methoxyphenyl)amino]-2-pyridin-2-ylisoindolin-1-one
CID 16194350

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).