5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one

C21H17F2N3O — CID 170228806

IUPAC5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one
SMILESCc1c(F)ccc(Nc2cccc(N3Cc4cc(N)ccc4C3=O)c2)c1F
InChIInChI=1S/C21H17F2N3O/c1-12-18(22)7-8-19(20(12)23)25-15-3-2-4-16(10-15)26-11-13-9-14(24)5-6-17(13)21(26)27/h2-10,25H,11,24H2,1H3
InChIKeyQKNAZPHKXRUNHL-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.76
Rot. Bonds3

About 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one

5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one (PubChem CID 170228806) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one
PubChem CID170228806
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one
SMILESCc1c(F)ccc(Nc2cccc(N3Cc4cc(N)ccc4C3=O)c2)c1F
InChIInChI=1S/C21H17F2N3O/c1-12-18(22)7-8-19(20(12)23)25-15-3-2-4-16(10-15)26-11-13-9-14(24)5-6-17(13)21(26)27/h2-10,25H,11,24H2,1H3
InChIKeyQKNAZPHKXRUNHL-UHFFFAOYSA-N
XLogP4.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one (CID 170228806) is 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one is Cc1c(F)ccc(Nc2cccc(N3Cc4cc(N)ccc4C3=O)c2)c1F.
What is the InChIKey of 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one?
The InChIKey is QKNAZPHKXRUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-12-18(22)7-8-19(20(12)23)25-15-3-2-4-16(10-15)26-11-13-9-14(24)5-6-17(13)21(26)27/h2-10,25H,11,24H2,1H3.
What are the key properties of 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one?
5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one has a molecular weight of 365.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).