4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C36H24F4N2O6 — CID 2852684

IUPAC4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c(F)c1F
InChIInChI=1S/C36H24F4N2O6/c37-27-29(39)32(48-22-8-4-2-6-20(22)42-35(45)25-17-11-12-18(14-17)26(25)36(42)46)30(40)28(38)31(27)47-21-7-3-1-5-19(21)41-33(43)23-15-9-10-16(13-15)24(23)34(41)44/h1-12,15-18,23-26H,13-14H2
InChIKeyDKJYQTWWLDUIOL-UHFFFAOYSA-N
MW656.59 g/mol
LogP6.45
Rot. Bonds6

About 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2852684) has the molecular formula C36H24F4N2O6 and a molecular weight of 656.59 g/mol. Its IUPAC name is 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2852684
Molecular FormulaC36H24F4N2O6
Molecular Weight656.59 g/mol
Exact Mass656.16
IUPAC Name4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c(F)c1F
InChIInChI=1S/C36H24F4N2O6/c37-27-29(39)32(48-22-8-4-2-6-20(22)42-35(45)25-17-11-12-18(14-17)26(25)36(42)46)30(40)28(38)31(27)47-21-7-3-1-5-19(21)41-33(43)23-15-9-10-16(13-15)24(23)34(41)44/h1-12,15-18,23-26H,13-14H2
InChIKeyDKJYQTWWLDUIOL-UHFFFAOYSA-N
XLogP6.45
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2852684) is 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c(F)c1F.
What is the InChIKey of 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DKJYQTWWLDUIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F4N2O6/c37-27-29(39)32(48-22-8-4-2-6-20(22)42-35(45)25-17-11-12-18(14-17)26(25)36(42)46)30(40)28(38)31(27)47-21-7-3-1-5-19(21)41-33(43)23-15-9-10-16(13-15)24(23)34(41)44/h1-12,15-18,23-26H,13-14H2.
What are the key properties of 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 656.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2852684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).