3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one

C21H17N3O3 — CID 5309895

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1
InChIInChI=1S/C21H17N3O3/c25-21-16-6-2-1-5-15(16)20(24(21)19-7-3-4-10-22-19)23-14-8-9-17-18(13-14)27-12-11-26-17/h1-10,13,20,23H,11-12H2
InChIKeyVHJFPVGWUWCBIB-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.62
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one (PubChem CID 5309895) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one
PubChem CID5309895
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1
InChIInChI=1S/C21H17N3O3/c25-21-16-6-2-1-5-15(16)20(24(21)19-7-3-4-10-22-19)23-14-8-9-17-18(13-14)27-12-11-26-17/h1-10,13,20,23H,11-12H2
InChIKeyVHJFPVGWUWCBIB-UHFFFAOYSA-N
XLogP3.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.62
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-pyridin-2-yl-3H-isoindol-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one (CID 5309895) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one?
The InChIKey is VHJFPVGWUWCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21-16-6-2-1-5-15(16)20(24(21)19-7-3-4-10-22-19)23-14-8-9-17-18(13-14)27-12-11-26-17/h1-10,13,20,23H,11-12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one has a molecular weight of 359.39 g/mol, XLogP of 3.62, 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-pyridin-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 5309895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).