5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C21H21F2N3O2 — CID 90695070

IUPAC5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NCC2CCOCC2)c(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-14-1-3-19-16(9-14)17(21(27)26-19)12-24-15-2-4-20(18(23)10-15)25-11-13-5-7-28-8-6-13/h1-4,9-10,12-13,17,25H,5-8,11H2,(H,26,27)/b24-12+
InChIKeyXKJSZUAEOWLDQB-WYMPLXKRSA-N
MW385.41 g/mol
LogP4.24
Rot. Bonds5

About 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90695070) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90695070
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NCC2CCOCC2)c(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-14-1-3-19-16(9-14)17(21(27)26-19)12-24-15-2-4-20(18(23)10-15)25-11-13-5-7-28-8-6-13/h1-4,9-10,12-13,17,25H,5-8,11H2,(H,26,27)/b24-12+
InChIKeyXKJSZUAEOWLDQB-WYMPLXKRSA-N
XLogP4.24
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90695070) is 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NCC2CCOCC2)c(F)c1.
What is the InChIKey of 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is XKJSZUAEOWLDQB-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-14-1-3-19-16(9-14)17(21(27)26-19)12-24-15-2-4-20(18(23)10-15)25-11-13-5-7-28-8-6-13/h1-4,9-10,12-13,17,25H,5-8,11H2,(H,26,27)/b24-12+.
What are the key properties of 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 385.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-fluoro-4-(oxan-4-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90695070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).