6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C18H16FN3O5S — CID 20917871

IUPAC6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H16FN3O5S/c19-13-4-3-12(15(10-13)28(25,26)21-6-8-27-9-7-21)11-22-17(23)14-2-1-5-20-16(14)18(22)24/h1-5,10H,6-9,11H2
InChIKeyFVDBBQOVTHUMCX-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.04
Rot. Bonds4

About 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20917871) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20917871
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H16FN3O5S/c19-13-4-3-12(15(10-13)28(25,26)21-6-8-27-9-7-21)11-22-17(23)14-2-1-5-20-16(14)18(22)24/h1-5,10H,6-9,11H2
InChIKeyFVDBBQOVTHUMCX-UHFFFAOYSA-N
XLogP1.04
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
6-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-pyrrolo[3,4-b]pyridine-5,7-dione
CID 10450489
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide
CID 10543744
2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10685830
4-[2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-ethyl]-benzenesulfonamide
CID 10782719
3-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10804376
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-iodo-benzenesulfonamide
CID 10812489
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-ylmethyl)-benzenesulfonamide
CID 10852944
N-(3-fluoro-4-methylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 17429903
6-[(4-{[4-(4-Chlorophenyl)piperazin-1-YL]sulfonyl}phenyl)methyl]-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20914248
6-{4-[(3-methylpiperidin-1-yl)sulfonyl]benzyl}-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 20914270
N-{4-[4-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)benzenesulfonamido]phenyl}acetamide
CID 24792078

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20917871) is 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is FVDBBQOVTHUMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c19-13-4-3-12(15(10-13)28(25,26)21-6-8-27-9-7-21)11-22-17(23)14-2-1-5-20-16(14)18(22)24/h1-5,10H,6-9,11H2.
What are the key properties of 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 405.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20917871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).