3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide

C45H50F2N6O7 — CID 138629073

IUPAC3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C45H50F2N6O7/c46-45(47)20-18-31(19-21-45)52-25-34(28-9-7-10-29(23-28)42(48)57)32-15-14-30(24-37(32)52)50-39(54)13-5-3-1-2-4-6-22-49-41(56)27-60-38-12-8-11-33-35(38)26-53(44(33)59)36-16-17-40(55)51-43(36)58/h7-12,14-15,23-25,31,36H,1-6,13,16-22,26-27H2,(H2,48,57)(H,49,56)(H,50,54)(H,51,55,58)
InChIKeyVNAAQDKRFXUSCS-UHFFFAOYSA-N
MW824.93 g/mol
LogP6.78
Rot. Bonds17

About 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide

3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide (PubChem CID 138629073) has the molecular formula C45H50F2N6O7 and a molecular weight of 824.93 g/mol. Its IUPAC name is 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide.

Molecular Properties

Compound Name3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide
PubChem CID138629073
Molecular FormulaC45H50F2N6O7
Molecular Weight824.93 g/mol
Exact Mass824.37
IUPAC Name3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C45H50F2N6O7/c46-45(47)20-18-31(19-21-45)52-25-34(28-9-7-10-29(23-28)42(48)57)32-15-14-30(24-37(32)52)50-39(54)13-5-3-1-2-4-6-22-49-41(56)27-60-38-12-8-11-33-35(38)26-53(44(33)59)36-16-17-40(55)51-43(36)58/h7-12,14-15,23-25,31,36H,1-6,13,16-22,26-27H2,(H2,48,57)(H,49,56)(H,50,54)(H,51,55,58)
InChIKeyVNAAQDKRFXUSCS-UHFFFAOYSA-N
XLogP6.78
TPSA181.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.93
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide?
The IUPAC name of 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide (CID 138629073) is 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide.
What is the SMILES notation for 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide?
The canonical SMILES for 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide is NC(=O)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ccc23)c1.
What is the InChIKey of 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide?
The InChIKey is VNAAQDKRFXUSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N6O7/c46-45(47)20-18-31(19-21-45)52-25-34(28-9-7-10-29(23-28)42(48)57)32-15-14-30(24-37(32)52)50-39(54)13-5-3-1-2-4-6-22-49-41(56)27-60-38-12-8-11-33-35(38)26-53(44(33)59)36-16-17-40(55)51-43(36)58/h7-12,14-15,23-25,31,36H,1-6,13,16-22,26-27H2,(H2,48,57)(H,49,56)(H,50,54)(H,51,55,58).
What are the key properties of 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide?
3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide has a molecular weight of 824.93 g/mol, XLogP of 6.78, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide is sourced from PubChem (CID 138629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).