(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate

C33H30F2N2O11 — CID 58722190

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
SMILESO=C(CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C33H30F2N2O11/c34-22-14-20-27(16-25(22)38)47-28-17-26(39)23(35)15-21(28)33(20)19-1-2-24-29(13-19)46-12-11-45-10-9-44-8-7-43-6-5-36(24)18-32(42)48-37-30(40)3-4-31(37)41/h1-2,13-17,38H,3-12,18H2
InChIKeyIWZRDLSPVBGLEY-UHFFFAOYSA-N
MW668.60 g/mol
LogP3.40
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate (PubChem CID 58722190) has the molecular formula C33H30F2N2O11 and a molecular weight of 668.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
PubChem CID58722190
Molecular FormulaC33H30F2N2O11
Molecular Weight668.60 g/mol
Exact Mass668.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
SMILESO=C(CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C33H30F2N2O11/c34-22-14-20-27(16-25(22)38)47-28-17-26(39)23(35)15-21(28)33(20)19-1-2-24-29(13-19)46-12-11-45-10-9-44-8-7-43-6-5-36(24)18-32(42)48-37-30(40)3-4-31(37)41/h1-2,13-17,38H,3-12,18H2
InChIKeyIWZRDLSPVBGLEY-UHFFFAOYSA-N
XLogP3.40
TPSA154.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate (CID 58722190) is (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate is O=C(CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate?
The InChIKey is IWZRDLSPVBGLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O11/c34-22-14-20-27(16-25(22)38)47-28-17-26(39)23(35)15-21(28)33(20)19-1-2-24-29(13-19)46-12-11-45-10-9-44-8-7-43-6-5-36(24)18-32(42)48-37-30(40)3-4-31(37)41/h1-2,13-17,38H,3-12,18H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate has a molecular weight of 668.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate is sourced from PubChem (CID 58722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).