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

C23H19N3O5S — CID 20969985

IUPAC6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1
InChIInChI=1S/C23H19N3O5S/c1-15-13-26(19-6-2-3-7-20(19)31-15)32(29,30)17-10-8-16(9-11-17)14-25-22(27)18-5-4-12-24-21(18)23(25)28/h2-12,15H,13-14H2,1H3
InChIKeyHEJCEFINWHMBTC-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.85
Rot. Bonds4

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

6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20969985) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20969985
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1
InChIInChI=1S/C23H19N3O5S/c1-15-13-26(19-6-2-3-7-20(19)31-15)32(29,30)17-10-8-16(9-11-17)14-25-22(27)18-5-4-12-24-21(18)23(25)28/h2-12,15H,13-14H2,1H3
InChIKeyHEJCEFINWHMBTC-UHFFFAOYSA-N
XLogP2.85
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20969985) is 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1.
What is the InChIKey of 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is HEJCEFINWHMBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15-13-26(19-6-2-3-7-20(19)31-15)32(29,30)17-10-8-16(9-11-17)14-25-22(27)18-5-4-12-24-21(18)23(25)28/h2-12,15H,13-14H2,1H3.
What are the key properties of 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 449.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20969985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).