1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C42H41FN6O5 — CID 155331736

IUPAC1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H41FN6O5/c1-23-4-7-27(38-24(2)47-54-25(38)3)18-36(23)48(30-12-8-28(9-13-30)42(22-44)16-17-42)21-26-5-10-29(11-6-26)45-34-20-32-31(19-33(34)43)40(52)49(41(32)53)35-14-15-37(50)46-39(35)51/h4,7-9,12-13,18-20,26,29,35,45H,5-6,10-11,14-17,21H2,1-3H3,(H,46,50,51)
InChIKeyOQDYJUIUYNAIPV-UHFFFAOYSA-N
MW728.82 g/mol
LogP7.17
Rot. Bonds9

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155331736) has the molecular formula C42H41FN6O5 and a molecular weight of 728.82 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID155331736
Molecular FormulaC42H41FN6O5
Molecular Weight728.82 g/mol
Exact Mass728.31
IUPAC Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H41FN6O5/c1-23-4-7-27(38-24(2)47-54-25(38)3)18-36(23)48(30-12-8-28(9-13-30)42(22-44)16-17-42)21-26-5-10-29(11-6-26)45-34-20-32-31(19-33(34)43)40(52)49(41(32)53)35-14-15-37(50)46-39(35)51/h4,7-9,12-13,18-20,26,29,35,45H,5-6,10-11,14-17,21H2,1-3H3,(H,46,50,51)
InChIKeyOQDYJUIUYNAIPV-UHFFFAOYSA-N
XLogP7.17
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]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)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155331736) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OQDYJUIUYNAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN6O5/c1-23-4-7-27(38-24(2)47-54-25(38)3)18-36(23)48(30-12-8-28(9-13-30)42(22-44)16-17-42)21-26-5-10-29(11-6-26)45-34-20-32-31(19-33(34)43)40(52)49(41(32)53)35-14-15-37(50)46-39(35)51/h4,7-9,12-13,18-20,26,29,35,45H,5-6,10-11,14-17,21H2,1-3H3,(H,46,50,51).
What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 728.82 g/mol, XLogP of 7.17, 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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155331736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).