6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid

C20H20ClFN2O4 — CID 172655637

IUPAC6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O4/c21-16-5-11(20(26)27)8-23-19(16)24-9-12-6-17(25)18(7-13(12)10-24)28-15-3-1-14(22)2-4-15/h1-5,8,12-13,17-18,25H,6-7,9-10H2,(H,26,27)/t12-,13+,17+,18+/m0/s1
InChIKeyLZXZOGQNRJKYOP-QIZIZJAASA-N
MW406.84 g/mol
LogP3.23
Rot. Bonds4

About 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid

6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid (PubChem CID 172655637) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
PubChem CID172655637
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O4/c21-16-5-11(20(26)27)8-23-19(16)24-9-12-6-17(25)18(7-13(12)10-24)28-15-3-1-14(22)2-4-15/h1-5,8,12-13,17-18,25H,6-7,9-10H2,(H,26,27)/t12-,13+,17+,18+/m0/s1
InChIKeyLZXZOGQNRJKYOP-QIZIZJAASA-N
XLogP3.23
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid (CID 172655637) is 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid is O=C(O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)c(Cl)c1.
What is the InChIKey of 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid?
The InChIKey is LZXZOGQNRJKYOP-QIZIZJAASA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c21-16-5-11(20(26)27)8-23-19(16)24-9-12-6-17(25)18(7-13(12)10-24)28-15-3-1-14(22)2-4-15/h1-5,8,12-13,17-18,25H,6-7,9-10H2,(H,26,27)/t12-,13+,17+,18+/m0/s1.
What are the key properties of 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid?
6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid has a molecular weight of 406.84 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 172655637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).