6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one

C24H24F2N2O4 — CID 170560850

About 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one

6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one (PubChem CID 170560850) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
• PubChem CID: 170560850
• Molecular Formula: C24H24F2N2O4
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.17
• IUPAC Name: 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
• SMILES: O=c1[nH]c2c(F)cc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2cc1F
• InChI: InChI=1S/C24H24F2N2O4/c25-19-7-14(6-15-8-20(26)23(30)27-22(15)19)21(29)12-28-11-16-9-18(10-24(16,31)13-28)32-17-4-2-1-3-5-17/h1-8,16,18,21,29,31H,9-13H2,(H,27,30)/t16-,18+,21-,24-/m1/s1
• InChIKey: LBKKWMHTYUKADA-QCHQBCSNSA-N
• XLogP: 2.74
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one?

The IUPAC name of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one (CID 170560850) is 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one.

What is the SMILES notation for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one?

The canonical SMILES for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one is O=c1[nH]c2c(F)cc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2cc1F.

What is the InChIKey of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one?

The InChIKey is LBKKWMHTYUKADA-QCHQBCSNSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c25-19-7-14(6-15-8-20(26)23(30)27-22(15)19)21(29)12-28-11-16-9-18(10-24(16,31)13-28)32-17-4-2-1-3-5-17/h1-8,16,18,21,29,31H,9-13H2,(H,27,30)/t16-,18+,21-,24-/m1/s1.

What are the key properties of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one?

6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one has a molecular weight of 442.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 170560850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).