[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone

C21H23FN2O2 — CID 97421537

IUPAC[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C21H23FN2O2/c22-19-5-3-17(4-6-19)20(25)24-12-18-2-1-9-21(18,14-24)15-26-13-16-7-10-23-11-8-16/h3-8,10-11,18H,1-2,9,12-15H2/t18-,21+/m1/s1
InChIKeyANQSWUYKBPBGSE-NQIIRXRSSA-N
MW354.42 g/mol
LogP3.68
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone

[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 97421537) has the molecular formula C21H23FN2O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
PubChem CID97421537
Molecular FormulaC21H23FN2O2
Molecular Weight354.42 g/mol
Exact Mass354.17
IUPAC Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C21H23FN2O2/c22-19-5-3-17(4-6-19)20(25)24-12-18-2-1-9-21(18,14-24)15-26-13-16-7-10-23-11-8-16/h3-8,10-11,18H,1-2,9,12-15H2/t18-,21+/m1/s1
InChIKeyANQSWUYKBPBGSE-NQIIRXRSSA-N
XLogP3.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone (CID 97421537) is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is ANQSWUYKBPBGSE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-19-5-3-17(4-6-19)20(25)24-12-18-2-1-9-21(18,14-24)15-26-13-16-7-10-23-11-8-16/h3-8,10-11,18H,1-2,9,12-15H2/t18-,21+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone?
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 354.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 97421537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).