5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C35H36FN5O5 — CID 166996750

About 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166996750) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166996750
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: CC1=CC[C@H]1N(C[C@H]1CC1CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(-c2c(C)noc2C)ccc1C
• InChI: InChI=1S/C35H36FN5O5/c1-17-6-8-28(17)40(30-12-21(7-5-18(30)2)32-19(3)39-46-20(32)4)16-23-11-22(23)15-37-27-14-25-24(13-26(27)36)34(44)41(35(25)45)29-9-10-31(42)38-33(29)43/h5-7,12-14,22-23,28-29,37H,8-11,15-16H2,1-4H3,(H,38,42,43)/t22?,23-,28-,29?/m1/s1
• InChIKey: AUTSCJRLVAOCAL-FVRKGUAASA-N
• XLogP: 5.08
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166996750) is 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is CC1=CC[C@H]1N(C[C@H]1CC1CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(-c2c(C)noc2C)ccc1C.

What is the InChIKey of 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is AUTSCJRLVAOCAL-FVRKGUAASA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-17-6-8-28(17)40(30-12-21(7-5-18(30)2)32-19(3)39-46-20(32)4)16-23-11-22(23)15-37-27-14-25-24(13-26(27)36)34(44)41(35(25)45)29-9-10-31(42)38-33(29)43/h5-7,12-14,22-23,28-29,37H,8-11,15-16H2,1-4H3,(H,38,42,43)/t22?,23-,28-,29?/m1/s1.

What are the key properties of 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 625.70 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(1R)-2-methylcyclobut-2-en-1-yl]anilino]methyl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166996750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).