1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile

C44H48FN7O5 — CID 155675623

About 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile

1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155675623) has the molecular formula C44H48FN7O5 and a molecular weight of 773.91 g/mol. Its IUPAC name is 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 155675623
• Molecular Formula: C44H48FN7O5
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.37
• IUPAC Name: 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1C(Nc1ccc(C2(C#N)CC2)cc1)C1CN(C2CCN(c3cc4c(cc3F)C(O)N(C3CCC(=O)NC3=O)C4O)CC2)C1
• InChI: InChI=1S/C44H48FN7O5/c1-24-4-5-27(39-25(2)49-57-26(39)3)18-32(24)40(47-30-8-6-29(7-9-30)44(23-46)14-15-44)28-21-51(22-28)31-12-16-50(17-13-31)37-20-34-33(19-35(37)45)42(55)52(43(34)56)36-10-11-38(53)48-41(36)54/h4-9,18-20,28,31,36,40,42-43,47,55-56H,10-17,21-22H2,1-3H3,(H,48,53,54)
• InChIKey: XTXMJBWJULLYLI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 158.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile (CID 155675623) is 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1C(Nc1ccc(C2(C#N)CC2)cc1)C1CN(C2CCN(c3cc4c(cc3F)C(O)N(C3CCC(=O)NC3=O)C4O)CC2)C1.

What is the InChIKey of 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is XTXMJBWJULLYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48FN7O5/c1-24-4-5-27(39-25(2)49-57-26(39)3)18-32(24)40(47-30-8-6-29(7-9-30)44(23-46)14-15-44)28-21-51(22-28)31-12-16-50(17-13-31)37-20-34-33(19-35(37)45)42(55)52(43(34)56)36-10-11-38(53)48-41(36)54/h4-9,18-20,28,31,36,40,42-43,47,55-56H,10-17,21-22H2,1-3H3,(H,48,53,54).

What are the key properties of 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 773.91 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155675623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).