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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile

C44H44FN7O5 — CID 155319008

IUPAC1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(Nc1ccc(C2(C#N)CC2)cc1)C1CN(C2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C44H44FN7O5/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/h4-9,18-20,28,31,36,40,47H,10-17,21-22H2,1-3H3,(H,48,53,54)
InChIKeyOTMDPYRDGZTUBD-UHFFFAOYSA-N
MW769.88 g/mol
LogP6.12
Rot. Bonds9

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-dioxoisoindol-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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155319008) has the molecular formula C44H44FN7O5 and a molecular weight of 769.88 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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile
PubChem CID155319008
Molecular FormulaC44H44FN7O5
Molecular Weight769.88 g/mol
Exact Mass769.34
IUPAC Name1-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(Nc1ccc(C2(C#N)CC2)cc1)C1CN(C2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C44H44FN7O5/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/h4-9,18-20,28,31,36,40,47H,10-17,21-22H2,1-3H3,(H,48,53,54)
InChIKeyOTMDPYRDGZTUBD-UHFFFAOYSA-N
XLogP6.12
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile with MolForge

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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-dioxoisoindol-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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile (CID 155319008) 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-dioxoisoindol-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-dioxoisoindol-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-dioxoisoindol-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)C4=O)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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OTMDPYRDGZTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN7O5/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/h4-9,18-20,28,31,36,40,47H,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-dioxoisoindol-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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 769.88 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl]amino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155319008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).