1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C42H42FN7O4 — CID 155319033

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155319033) has the molecular formula C42H42FN7O4 and a molecular weight of 727.84 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 155319033
• Molecular Formula: C42H42FN7O4
• Molecular Weight: 727.84 g/mol
• Exact Mass: 727.33
• IUPAC Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(c1ccc(C2(C#N)CC2)cc1)C1CN(C2CC(Nc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)C2)C1
• InChI: InChI=1S/C42H42FN7O4/c1-23-4-5-26(39-24(2)47-54-25(39)3)15-37(23)50(30-8-6-28(7-9-30)42(22-44)12-13-42)32-20-48(21-32)31-16-29(17-31)45-35-14-27-19-49(41(53)33(27)18-34(35)43)36-10-11-38(51)46-40(36)52/h4-9,14-15,18,29,31-32,36,45H,10-13,16-17,19-21H2,1-3H3,(H,46,51,52)
• InChIKey: MNBZGXXALVLVNY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 134.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155319033) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(c1ccc(C2(C#N)CC2)cc1)C1CN(C2CC(Nc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)C2)C1.

What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is MNBZGXXALVLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN7O4/c1-23-4-5-26(39-24(2)47-54-25(39)3)15-37(23)50(30-8-6-28(7-9-30)42(22-44)12-13-42)32-20-48(21-32)31-16-29(17-31)45-35-14-27-19-49(41(53)33(27)18-34(35)43)36-10-11-38(51)46-40(36)52/h4-9,14-15,18,29,31-32,36,45H,10-13,16-17,19-21H2,1-3H3,(H,46,51,52).

What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 727.84 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]cyclobutyl]azetidin-3-yl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155319033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).