(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate

C28H28F2N2O6 — CID 56656566

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESC[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)F)C(=O)[C@H]4[C@@H](C2=O)[C@@](N[C@H]4C5=CC=C(C=C5)F)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyPBEGYRRLOVJETO-LMCCOIAISA-N
MW526.50 g/mol
LogP1.70
Rot. Bonds6

About (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate

(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656566) has the molecular formula C28H28F2N2O6 and a molecular weight of 526.50 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.

Molecular Properties

Compound Name(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656566
Molecular FormulaC28H28F2N2O6
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESC[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)F)C(=O)[C@H]4[C@@H](C2=O)[C@@](N[C@H]4C5=CC=C(C=C5)F)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyPBEGYRRLOVJETO-LMCCOIAISA-N
XLogP1.70
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity920

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The IUPAC name of (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656566) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.
What is the SMILES notation for (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The canonical SMILES for (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is C[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)F)C(=O)[C@H]4[C@@H](C2=O)[C@@](N[C@H]4C5=CC=C(C=C5)F)(C)C(=O)OC)C(=O)OC.
What is the InChIKey of (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The InChIKey is PBEGYRRLOVJETO-LMCCOIAISA-N. The full InChI is InChI=1S/C28H28F2N2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1.
What are the key properties of (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate has a molecular weight of 526.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is sourced from PubChem (CID 56656566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).