[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite

C21H18FN5O5S — CID 178100874

IUPAC[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccccc4)no2)CCC3)C(=O)N1SF
InChIInChI=1S/C21H18FN5O5S/c22-33-27-16(28)9-8-14(20(27)30)26-19(29)13-7-4-10-25(17(13)21(26)31)11-15-23-18(24-32-15)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyLLDLDEGBHLOEAM-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.01
Rot. Bonds5

About [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite

[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite (PubChem CID 178100874) has the molecular formula C21H18FN5O5S and a molecular weight of 471.47 g/mol. Its IUPAC name is [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
PubChem CID178100874
Molecular FormulaC21H18FN5O5S
Molecular Weight471.47 g/mol
Exact Mass471.10
IUPAC Name[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccccc4)no2)CCC3)C(=O)N1SF
InChIInChI=1S/C21H18FN5O5S/c22-33-27-16(28)9-8-14(20(27)30)26-19(29)13-7-4-10-25(17(13)21(26)31)11-15-23-18(24-32-15)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyLLDLDEGBHLOEAM-UHFFFAOYSA-N
XLogP2.01
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The IUPAC name of [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite (CID 178100874) is [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite.
What is the SMILES notation for [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The canonical SMILES for [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccccc4)no2)CCC3)C(=O)N1SF.
What is the InChIKey of [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The InChIKey is LLDLDEGBHLOEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5S/c22-33-27-16(28)9-8-14(20(27)30)26-19(29)13-7-4-10-25(17(13)21(26)31)11-15-23-18(24-32-15)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2.
What are the key properties of [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
[3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite has a molecular weight of 471.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,7-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite is sourced from PubChem (CID 178100874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).