(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 99652175

About (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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

(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 99652175) has the molecular formula C36H24F4N2O6 and a molecular weight of 656.59 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 Name: (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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: 99652175
• Molecular Formula: C36H24F4N2O6
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.16
• IUPAC Name: (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Oc1c(F)c(F)c(Oc3ccccc3N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c(F)c1F)[C@@H]1C=C[C@H]2C1
• InChI: 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/t15-,16-,17-,18+,23-,24+,25-,26+/m0/s1
• InChIKey: DKJYQTWWLDUIOL-BSLSQCCHSA-N
• XLogP: 6.45
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 99652175) is (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Oc1c(F)c(F)c(Oc3ccccc3N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c(F)c1F)[C@@H]1C=C[C@H]2C1.

What is the InChIKey of (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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-BSLSQCCHSA-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/t15-,16-,17-,18+,23-,24+,25-,26+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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?

(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 (1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-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 99652175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).