3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one

C19H15FN2O2 — CID 20854779

IUPAC3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccc(F)c2)N1Cc1ccco1
InChIInChI=1S/C19H15FN2O2/c20-13-5-3-6-14(11-13)21-18-16-8-1-2-9-17(16)19(23)22(18)12-15-7-4-10-24-15/h1-11,18,21H,12H2
InChIKeyYQBRGDYUVXJXEH-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.19
Rot. Bonds4

About 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one

3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 20854779) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID20854779
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccc(F)c2)N1Cc1ccco1
InChIInChI=1S/C19H15FN2O2/c20-13-5-3-6-14(11-13)21-18-16-8-1-2-9-17(16)19(23)22(18)12-15-7-4-10-24-15/h1-11,18,21H,12H2
InChIKeyYQBRGDYUVXJXEH-UHFFFAOYSA-N
XLogP4.19
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one (CID 20854779) is 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2cccc(F)c2)N1Cc1ccco1.
What is the InChIKey of 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is YQBRGDYUVXJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-13-5-3-6-14(11-13)21-18-16-8-1-2-9-17(16)19(23)22(18)12-15-7-4-10-24-15/h1-11,18,21H,12H2.
What are the key properties of 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 322.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 20854779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).