6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C23H19N3O6S — CID 20939726

IUPAC6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10-24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H,11-12,14H2,1H3
InChIKeyIPVIMXODZXLDKF-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.47
Rot. Bonds5

About 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20939726) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20939726
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10-24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H,11-12,14H2,1H3
InChIKeyIPVIMXODZXLDKF-UHFFFAOYSA-N
XLogP2.47
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20939726) is 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21.
What is the InChIKey of 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is IPVIMXODZXLDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10-24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 465.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20939726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).