N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C36H38F3IN6O6 — CID 162504421

IUPACN-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C36H38F3IN6O6/c37-26-11-10-24(32(31(26)39)43-28-12-7-21(40)19-27(28)38)33(48)45-52-18-6-16-41-15-4-2-1-3-5-17-42-22-8-9-23-25(20-22)36(51)46(35(23)50)29-13-14-30(47)44-34(29)49/h7-12,19-20,29,41-43H,1-6,13-18H2,(H,45,48)(H,44,47,49)
InChIKeyIJDYDLVZHXXAHB-UHFFFAOYSA-N
MW834.63 g/mol
LogP5.56
Rot. Bonds18

About N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 162504421) has the molecular formula C36H38F3IN6O6 and a molecular weight of 834.63 g/mol. Its IUPAC name is N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID162504421
Molecular FormulaC36H38F3IN6O6
Molecular Weight834.63 g/mol
Exact Mass834.18
IUPAC NameN-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C36H38F3IN6O6/c37-26-11-10-24(32(31(26)39)43-28-12-7-21(40)19-27(28)38)33(48)45-52-18-6-16-41-15-4-2-1-3-5-17-42-22-8-9-23-25(20-22)36(51)46(35(23)50)29-13-14-30(47)44-34(29)49/h7-12,19-20,29,41-43H,1-6,13-18H2,(H,45,48)(H,44,47,49)
InChIKeyIJDYDLVZHXXAHB-UHFFFAOYSA-N
XLogP5.56
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.63
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 162504421) is N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3ccc(NCCCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is IJDYDLVZHXXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3IN6O6/c37-26-11-10-24(32(31(26)39)43-28-12-7-21(40)19-27(28)38)33(48)45-52-18-6-16-41-15-4-2-1-3-5-17-42-22-8-9-23-25(20-22)36(51)46(35(23)50)29-13-14-30(47)44-34(29)49/h7-12,19-20,29,41-43H,1-6,13-18H2,(H,45,48)(H,44,47,49).
What are the key properties of N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 834.63 g/mol, XLogP of 5.56, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 162504421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).