2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one

C24H24FN3O — CID 139540220

IUPAC2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one
SMILESCNN(C)c1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)ccc1C
InChIInChI=1S/C24H24FN3O/c1-16-8-9-18(13-23(16)27(3)26-2)17-10-11-20(22(25)12-17)15-28-14-19-6-4-5-7-21(19)24(28)29/h4-13,26H,14-15H2,1-3H3
InChIKeyAACYZKQGAABVST-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.53
Rot. Bonds5

About 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one

2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one (PubChem CID 139540220) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one
PubChem CID139540220
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one
SMILESCNN(C)c1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)ccc1C
InChIInChI=1S/C24H24FN3O/c1-16-8-9-18(13-23(16)27(3)26-2)17-10-11-20(22(25)12-17)15-28-14-19-6-4-5-7-21(19)24(28)29/h4-13,26H,14-15H2,1-3H3
InChIKeyAACYZKQGAABVST-UHFFFAOYSA-N
XLogP4.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one (CID 139540220) is 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one is CNN(C)c1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)ccc1C.
What is the InChIKey of 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is AACYZKQGAABVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-16-8-9-18(13-23(16)27(3)26-2)17-10-11-20(22(25)12-17)15-28-14-19-6-4-5-7-21(19)24(28)29/h4-13,26H,14-15H2,1-3H3.
What are the key properties of 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one?
2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 389.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 139540220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).