[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone

C19H24ClFN2O2 — CID 172669997

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24ClFN2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2/t12-,13+,17-,18-/m1/s1
InChIKeyGQNRJHBLYBKPOQ-JGTCGTHISA-N
MW366.86 g/mol
LogP2.79
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone (PubChem CID 172669997) has the molecular formula C19H24ClFN2O2 and a molecular weight of 366.86 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
PubChem CID172669997
Molecular FormulaC19H24ClFN2O2
Molecular Weight366.86 g/mol
Exact Mass366.15
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24ClFN2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2/t12-,13+,17-,18-/m1/s1
InChIKeyGQNRJHBLYBKPOQ-JGTCGTHISA-N
XLogP2.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone (CID 172669997) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone is O=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone?
The InChIKey is GQNRJHBLYBKPOQ-JGTCGTHISA-N. The full InChI is InChI=1S/C19H24ClFN2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2/t12-,13+,17-,18-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone has a molecular weight of 366.86 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 172669997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).