5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

C21H20FN3O3 — CID 67314182

IUPAC5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2nc(CN3CCC(O)CC3)ccc21
InChIInChI=1S/C21H20FN3O3/c22-12-1-4-17-16(9-12)19(21(27)24-17)20-15-3-2-13(23-18(15)11-28-20)10-25-7-5-14(26)6-8-25/h1-4,9,14,26H,5-8,10-11H2,(H,24,27)
InChIKeyVBTGDPYMNUMNJD-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.53
Rot. Bonds2

About 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (PubChem CID 67314182) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
PubChem CID67314182
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2nc(CN3CCC(O)CC3)ccc21
InChIInChI=1S/C21H20FN3O3/c22-12-1-4-17-16(9-12)19(21(27)24-17)20-15-3-2-13(23-18(15)11-28-20)10-25-7-5-14(26)6-8-25/h1-4,9,14,26H,5-8,10-11H2,(H,24,27)
InChIKeyVBTGDPYMNUMNJD-UHFFFAOYSA-N
XLogP2.53
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (CID 67314182) is 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2C1=C1OCc2nc(CN3CCC(O)CC3)ccc21.
What is the InChIKey of 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The InChIKey is VBTGDPYMNUMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-12-1-4-17-16(9-12)19(21(27)24-17)20-15-3-2-13(23-18(15)11-28-20)10-25-7-5-14(26)6-8-25/h1-4,9,14,26H,5-8,10-11H2,(H,24,27).
What are the key properties of 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one has a molecular weight of 381.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is sourced from PubChem (CID 67314182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).