dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

C28H28F2N2O6 — CID 56656562

IUPACdimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccccc1F)N[C@]3(C)C(=O)OC
InChIInChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-9-5-7-11-15(13)29)24(34)20-18(23(19)33)22(14-10-6-8-12-16(14)30)32-28(20,2)26(36)38-4/h5-12,17-22,31-32H,1-4H3/t17-,18+,19-,20+,21-,22+,27-,28+
InChIKeyAJJJFFAWHYFHRO-RXKLRFCNSA-N
MW526.54 g/mol
LogP2.43
Rot. Bonds4

About dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (PubChem CID 56656562) has the molecular formula C28H28F2N2O6 and a molecular weight of 526.54 g/mol. Its IUPAC name is dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
PubChem CID56656562
Molecular FormulaC28H28F2N2O6
Molecular Weight526.54 g/mol
Exact Mass526.19
IUPAC Namedimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccccc1F)N[C@]3(C)C(=O)OC
InChIInChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-9-5-7-11-15(13)29)24(34)20-18(23(19)33)22(14-10-6-8-12-16(14)30)32-28(20,2)26(36)38-4/h5-12,17-22,31-32H,1-4H3/t17-,18+,19-,20+,21-,22+,27-,28+
InChIKeyAJJJFFAWHYFHRO-RXKLRFCNSA-N
XLogP2.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (CID 56656562) is dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccccc1F)N[C@]3(C)C(=O)OC.
What is the InChIKey of dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The InChIKey is AJJJFFAWHYFHRO-RXKLRFCNSA-N. The full InChI is InChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-9-5-7-11-15(13)29)24(34)20-18(23(19)33)22(14-10-6-8-12-16(14)30)32-28(20,2)26(36)38-4/h5-12,17-22,31-32H,1-4H3/t17-,18+,19-,20+,21-,22+,27-,28+.
What are the key properties of dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate has a molecular weight of 526.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(2-fluorophenyl)-3,7-dimethyl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 56656562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).