methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate

C20H22FN3O4 — CID 172660839

IUPACmethyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H22FN3O4/c1-27-20(26)18-19(23-7-6-22-18)24-10-12-8-16(25)17(9-13(12)11-24)28-15-4-2-14(21)3-5-15/h2-7,12-13,16-17,25H,8-11H2,1H3/t12-,13+,16+,17+/m0/s1
InChIKeyZNACDAPSBOUBGC-NSNWQYSKSA-N
MW387.41 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate

methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate (PubChem CID 172660839) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
PubChem CID172660839
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Namemethyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H22FN3O4/c1-27-20(26)18-19(23-7-6-22-18)24-10-12-8-16(25)17(9-13(12)11-24)28-15-4-2-14(21)3-5-15/h2-7,12-13,16-17,25H,8-11H2,1H3/t12-,13+,16+,17+/m0/s1
InChIKeyZNACDAPSBOUBGC-NSNWQYSKSA-N
XLogP2.06
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate (CID 172660839) is methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate is COC(=O)c1nccnc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The InChIKey is ZNACDAPSBOUBGC-NSNWQYSKSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-27-20(26)18-19(23-7-6-22-18)24-10-12-8-16(25)17(9-13(12)11-24)28-15-4-2-14(21)3-5-15/h2-7,12-13,16-17,25H,8-11H2,1H3/t12-,13+,16+,17+/m0/s1.
What are the key properties of methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 172660839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).