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

C20H20FN3O2 — CID 91275674

IUPAC5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C20H20FN3O2/c21-13-1-6-19-17(11-13)18(20(25)24-19)12-22-14-2-4-15(5-3-14)23-16-7-9-26-10-8-16/h1-6,11-12,16,18,23H,7-10H2,(H,24,25)/b22-12+
InChIKeyCNXCHTLQOVIUKK-WSDLNYQXSA-N
MW353.40 g/mol
LogP3.85
Rot. Bonds4

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

5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91275674) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91275674
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C20H20FN3O2/c21-13-1-6-19-17(11-13)18(20(25)24-19)12-22-14-2-4-15(5-3-14)23-16-7-9-26-10-8-16/h1-6,11-12,16,18,23H,7-10H2,(H,24,25)/b22-12+
InChIKeyCNXCHTLQOVIUKK-WSDLNYQXSA-N
XLogP3.85
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.85
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-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91275674) is 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc(F)cc2C1/C=N/c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is CNXCHTLQOVIUKK-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-13-1-6-19-17(11-13)18(20(25)24-19)12-22-14-2-4-15(5-3-14)23-16-7-9-26-10-8-16/h1-6,11-12,16,18,23H,7-10H2,(H,24,25)/b22-12+.
What are the key properties of 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 353.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91275674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).