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

C22H16ClN3O5S — CID 20969991

IUPAC6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H16ClN3O5S/c23-15-5-8-19-18(12-15)26(10-11-31-19)32(29,30)16-6-3-14(4-7-16)13-25-21(27)17-2-1-9-24-20(17)22(25)28/h1-9,12H,10-11,13H2
InChIKeyFFWJFMOEJVAFBO-UHFFFAOYSA-N
MW469.91 g/mol
LogP3.12
Rot. Bonds4

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

6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20969991) has the molecular formula C22H16ClN3O5S and a molecular weight of 469.91 g/mol. Its IUPAC name is 6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20969991
Molecular FormulaC22H16ClN3O5S
Molecular Weight469.91 g/mol
Exact Mass469.05
IUPAC Name6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H16ClN3O5S/c23-15-5-8-19-18(12-15)26(10-11-31-19)32(29,30)16-6-3-14(4-7-16)13-25-21(27)17-2-1-9-24-20(17)22(25)28/h1-9,12H,10-11,13H2
InChIKeyFFWJFMOEJVAFBO-UHFFFAOYSA-N
XLogP3.12
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[(6-chloro-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-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20969991) is 6-[[4-[(6-chloro-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-[(6-chloro-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-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is FFWJFMOEJVAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5S/c23-15-5-8-19-18(12-15)26(10-11-31-19)32(29,30)16-6-3-14(4-7-16)13-25-21(27)17-2-1-9-24-20(17)22(25)28/h1-9,12H,10-11,13H2.
What are the key properties of 6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 469.91 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20969991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).