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

C20H21FN2O4 — CID 172667008

IUPAC4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)ccn1
InChIInChI=1S/C20H21FN2O4/c21-14-1-3-16(4-2-14)27-19-8-13-11-23(10-12(13)7-18(19)24)15-5-6-22-17(9-15)20(25)26/h1-6,9,12-13,18-19,24H,7-8,10-11H2,(H,25,26)/t12-,13+,18+,19+/m0/s1
InChIKeyBRAWQRTWJZTCAG-AUECHSEWSA-N
MW372.40 g/mol
LogP2.57
Rot. Bonds4

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

4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid (PubChem CID 172667008) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid
PubChem CID172667008
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)ccn1
InChIInChI=1S/C20H21FN2O4/c21-14-1-3-16(4-2-14)27-19-8-13-11-23(10-12(13)7-18(19)24)15-5-6-22-17(9-15)20(25)26/h1-6,9,12-13,18-19,24H,7-8,10-11H2,(H,25,26)/t12-,13+,18+,19+/m0/s1
InChIKeyBRAWQRTWJZTCAG-AUECHSEWSA-N
XLogP2.57
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid (CID 172667008) is 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)ccn1.
What is the InChIKey of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is BRAWQRTWJZTCAG-AUECHSEWSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-14-1-3-16(4-2-14)27-19-8-13-11-23(10-12(13)7-18(19)24)15-5-6-22-17(9-15)20(25)26/h1-6,9,12-13,18-19,24H,7-8,10-11H2,(H,25,26)/t12-,13+,18+,19+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid?
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 172667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).