5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C40H46FN5O5 — CID 155331826

IUPAC5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESC=C/C=C(\C(C)C)N(CC1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C40H46FN5O5/c1-7-8-33(22(2)3)45(35-17-28(14-9-23(35)4)37-24(5)44-51-25(37)6)21-27-12-10-26(11-13-27)20-42-32-19-30-29(18-31(32)41)39(49)46(40(30)50)34-15-16-36(47)43-38(34)48/h7-9,14,17-19,22,26-27,34,42H,1,10-13,15-16,20-21H2,2-6H3,(H,43,47,48)/b33-8+
InChIKeyDPJYLSTUZMVGMW-IGPZKQPZSA-N
MW695.84 g/mol
LogP7.26
Rot. Bonds11

About 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 155331826) has the molecular formula C40H46FN5O5 and a molecular weight of 695.84 g/mol. Its IUPAC name is 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID155331826
Molecular FormulaC40H46FN5O5
Molecular Weight695.84 g/mol
Exact Mass695.35
IUPAC Name5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESC=C/C=C(\C(C)C)N(CC1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C40H46FN5O5/c1-7-8-33(22(2)3)45(35-17-28(14-9-23(35)4)37-24(5)44-51-25(37)6)21-27-12-10-26(11-13-27)20-42-32-19-30-29(18-31(32)41)39(49)46(40(30)50)34-15-16-36(47)43-38(34)48/h7-9,14,17-19,22,26-27,34,42H,1,10-13,15-16,20-21H2,2-6H3,(H,43,47,48)/b33-8+
InChIKeyDPJYLSTUZMVGMW-IGPZKQPZSA-N
XLogP7.26
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 155331826) is 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is C=C/C=C(\C(C)C)N(CC1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1cc(-c2c(C)noc2C)ccc1C.
What is the InChIKey of 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is DPJYLSTUZMVGMW-IGPZKQPZSA-N. The full InChI is InChI=1S/C40H46FN5O5/c1-7-8-33(22(2)3)45(35-17-28(14-9-23(35)4)37-24(5)44-51-25(37)6)21-27-12-10-26(11-13-27)20-42-32-19-30-29(18-31(32)41)39(49)46(40(30)50)34-15-16-36(47)43-38(34)48/h7-9,14,17-19,22,26-27,34,42H,1,10-13,15-16,20-21H2,2-6H3,(H,43,47,48)/b33-8+.
What are the key properties of 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 695.84 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]anilino]methyl]cyclohexyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 155331826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).