2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C26H22FN3O3 — CID 6617973

IUPAC2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C26H22FN3O3/c1-15-8-11-18(14-21(15)27)29-22(16-9-12-17(13-10-16)28(2)3)23(26(29)33)30-24(31)19-6-4-5-7-20(19)25(30)32/h4-14,22-23H,1-3H3
InChIKeyICPAMHNEWRESJI-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 6617973) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID6617973
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C26H22FN3O3/c1-15-8-11-18(14-21(15)27)29-22(16-9-12-17(13-10-16)28(2)3)23(26(29)33)30-24(31)19-6-4-5-7-20(19)25(30)32/h4-14,22-23H,1-3H3
InChIKeyICPAMHNEWRESJI-UHFFFAOYSA-N
XLogP3.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 6617973) is 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1F.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is ICPAMHNEWRESJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15-8-11-18(14-21(15)27)29-22(16-9-12-17(13-10-16)28(2)3)23(26(29)33)30-24(31)19-6-4-5-7-20(19)25(30)32/h4-14,22-23H,1-3H3.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 443.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 6617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).