3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile

C40H39FN6O6 — CID 166996771

IUPAC3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile
SMILESCC1=C(C=C(C=C1)C2=C(ON=C2C)C)N(CC(C)OC3CN(C3)C4=C(C=C5C(=C4)C(=O)N(C5=O)C6CCC(=O)NC6=O)F)C7=CC=C(C=C7)CCC#N
InChIInChI=1S/C40H39FN6O6/c1-22-7-10-27(37-24(3)44-53-25(37)4)16-34(22)46(28-11-8-26(9-12-28)6-5-15-42)19-23(2)52-29-20-45(21-29)35-18-31-30(17-32(35)41)39(50)47(40(31)51)33-13-14-36(48)43-38(33)49/h7-12,16-18,23,29,33H,5-6,13-14,19-21H2,1-4H3,(H,43,48,49)
InChIKeyVACPSADAYUCRIM-UHFFFAOYSA-N
MW718.80 g/mol
LogP5.00
Rot. Bonds11

About 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile

3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile (PubChem CID 166996771) has the molecular formula C40H39FN6O6 and a molecular weight of 718.80 g/mol. Its IUPAC name is 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile
PubChem CID166996771
Molecular FormulaC40H39FN6O6
Molecular Weight718.80 g/mol
Exact Mass718.29
IUPAC Name3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile
SMILESCC1=C(C=C(C=C1)C2=C(ON=C2C)C)N(CC(C)OC3CN(C3)C4=C(C=C5C(=C4)C(=O)N(C5=O)C6CCC(=O)NC6=O)F)C7=CC=C(C=C7)CCC#N
InChIInChI=1S/C40H39FN6O6/c1-22-7-10-27(37-24(3)44-53-25(37)4)16-34(22)46(28-11-8-26(9-12-28)6-5-15-42)19-23(2)52-29-20-45(21-29)35-18-31-30(17-32(35)41)39(50)47(40(31)51)33-13-14-36(48)43-38(33)49/h7-12,16-18,23,29,33H,5-6,13-14,19-21H2,1-4H3,(H,43,48,49)
InChIKeyVACPSADAYUCRIM-UHFFFAOYSA-N
XLogP5.00
TPSA149.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity1430

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile?
The IUPAC name of 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile (CID 166996771) is 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile is CC1=C(C=C(C=C1)C2=C(ON=C2C)C)N(CC(C)OC3CN(C3)C4=C(C=C5C(=C4)C(=O)N(C5=O)C6CCC(=O)NC6=O)F)C7=CC=C(C=C7)CCC#N.
What is the InChIKey of 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile?
The InChIKey is VACPSADAYUCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN6O6/c1-22-7-10-27(37-24(3)44-53-25(37)4)16-34(22)46(28-11-8-26(9-12-28)6-5-15-42)19-23(2)52-29-20-45(21-29)35-18-31-30(17-32(35)41)39(50)47(40(31)51)33-13-14-36(48)43-38(33)49/h7-12,16-18,23,29,33H,5-6,13-14,19-21H2,1-4H3,(H,43,48,49).
What are the key properties of 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile?
3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile has a molecular weight of 718.80 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]propanenitrile is sourced from PubChem (CID 166996771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).