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

C28H26Cl2F2N2O6 — CID 56656567

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2c(F)cccc2Cl)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1c(F)cccc1Cl
InChIInChI=1S/C28H26Cl2F2N2O6/c1-27(25(37)39-3)19-17(21(33-27)15-11(29)7-5-9-13(15)31)23(35)18-20(24(19)36)28(2,26(38)40-4)34-22(18)16-12(30)8-6-10-14(16)32/h5-10,17-22,33-34H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyUEWBEIWSGVGMSK-LMCCOIAISA-N
MW595.43 g/mol
LogP3.74
Rot. Bonds4

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

dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656567) has the molecular formula C28H26Cl2F2N2O6 and a molecular weight of 595.43 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-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 Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656567
Molecular FormulaC28H26Cl2F2N2O6
Molecular Weight595.43 g/mol
Exact Mass594.11
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2c(F)cccc2Cl)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1c(F)cccc1Cl
InChIInChI=1S/C28H26Cl2F2N2O6/c1-27(25(37)39-3)19-17(21(33-27)15-11(29)7-5-9-13(15)31)23(35)18-20(24(19)36)28(2,26(38)40-4)34-22(18)16-12(30)8-6-10-14(16)32/h5-10,17-22,33-34H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyUEWBEIWSGVGMSK-LMCCOIAISA-N
XLogP3.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656567) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-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 dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is COC(=O)[C@@]1(C)N[C@@H](c2c(F)cccc2Cl)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1c(F)cccc1Cl.
What is the InChIKey of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The InChIKey is UEWBEIWSGVGMSK-LMCCOIAISA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O6/c1-27(25(37)39-3)19-17(21(33-27)15-11(29)7-5-9-13(15)31)23(35)18-20(24(19)36)28(2,26(38)40-4)34-22(18)16-12(30)8-6-10-14(16)32/h5-10,17-22,33-34H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1.
What are the key properties of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate has a molecular weight of 595.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(2-chloro-6-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is sourced from PubChem (CID 56656567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).