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

C31H28F3IN6O6 — CID 155533957

IUPACN-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1
InChIInChI=1S/C31H28F3IN6O6/c32-19-7-6-18(27(26(19)34)38-21-8-5-16(35)15-20(21)33)28(43)40-47-14-2-11-36-12-13-37-22-4-1-3-17-25(22)31(46)41(30(17)45)23-9-10-24(42)39-29(23)44/h1,3-8,15,23,36-38H,2,9-14H2,(H,40,43)(H,39,42,44)
InChIKeyRRMNATGTRRMSTA-UHFFFAOYSA-N
MW764.50 g/mol
LogP3.61
Rot. Bonds13

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

N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 155533957) has the molecular formula C31H28F3IN6O6 and a molecular weight of 764.50 g/mol. Its IUPAC name is N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID155533957
Molecular FormulaC31H28F3IN6O6
Molecular Weight764.50 g/mol
Exact Mass764.11
IUPAC NameN-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1
InChIInChI=1S/C31H28F3IN6O6/c32-19-7-6-18(27(26(19)34)38-21-8-5-16(35)15-20(21)33)28(43)40-47-14-2-11-36-12-13-37-22-4-1-3-17-25(22)31(46)41(30(17)45)23-9-10-24(42)39-29(23)44/h1,3-8,15,23,36-38H,2,9-14H2,(H,40,43)(H,39,42,44)
InChIKeyRRMNATGTRRMSTA-UHFFFAOYSA-N
XLogP3.61
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.50
LogP ≤ 53.61
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 155533957) is N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3cccc(NCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is RRMNATGTRRMSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3IN6O6/c32-19-7-6-18(27(26(19)34)38-21-8-5-16(35)15-20(21)33)28(43)40-47-14-2-11-36-12-13-37-22-4-1-3-17-25(22)31(46)41(30(17)45)23-9-10-24(42)39-29(23)44/h1,3-8,15,23,36-38H,2,9-14H2,(H,40,43)(H,39,42,44).
What are the key properties of N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 764.50 g/mol, XLogP of 3.61, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 155533957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).