2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione

C23H10BrCl4FN2O3 — CID 92907583

About 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione

2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 92907583) has the molecular formula C23H10BrCl4FN2O3 and a molecular weight of 603.06 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
• PubChem CID: 92907583
• Molecular Formula: C23H10BrCl4FN2O3
• Molecular Weight: 603.06 g/mol
• Exact Mass: 599.86
• IUPAC Name: 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
• SMILES: O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C23H10BrCl4FN2O3/c24-10-4-6-12(7-5-10)30-19(9-2-1-3-11(29)8-9)20(23(30)34)31-21(32)13-14(22(31)33)16(26)18(28)17(27)15(13)25/h1-8,19-20H/t19-,20-/m0/s1
• InChIKey: BABSFDQTNWYKKH-PMACEKPBSA-N
• XLogP: 6.95
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.06
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?

The IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 92907583) is 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc(F)c1.

What is the InChIKey of 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?

The InChIKey is BABSFDQTNWYKKH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H10BrCl4FN2O3/c24-10-4-6-12(7-5-10)30-19(9-2-1-3-11(29)8-9)20(23(30)34)31-21(32)13-14(22(31)33)16(26)18(28)17(27)15(13)25/h1-8,19-20H/t19-,20-/m0/s1.

What are the key properties of 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?

2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 603.06 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 92907583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).