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-3,4-dihydro-1H-quinolin-2-one

C24H26F2N2O4 — CID 174185757

IUPAC6-[(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-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2c(F)cc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CC1F
InChIInChI=1S/C24H26F2N2O4/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/h1-7,16,18,20-21,29,31H,8-13H2,(H,27,30)/t16-,18+,20?,21-,24-/m1/s1
InChIKeyOZIHWDBOZKDMLU-SJIXXUGWSA-N
MW444.48 g/mol
LogP2.60
Rot. Bonds5

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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-2-one (PubChem CID 174185757) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 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-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(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-3,4-dihydro-1H-quinolin-2-one
PubChem CID174185757
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name6-[(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-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2c(F)cc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CC1F
InChIInChI=1S/C24H26F2N2O4/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/h1-7,16,18,20-21,29,31H,8-13H2,(H,27,30)/t16-,18+,20?,21-,24-/m1/s1
InChIKeyOZIHWDBOZKDMLU-SJIXXUGWSA-N
XLogP2.60
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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-3,4-dihydro-1H-quinolin-2-one with MolForge

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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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-2-one (CID 174185757) 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-3,4-dihydro-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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2c(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-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OZIHWDBOZKDMLU-SJIXXUGWSA-N. The full InChI is InChI=1S/C24H26F2N2O4/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/h1-7,16,18,20-21,29,31H,8-13H2,(H,27,30)/t16-,18+,20?,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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 444.48 g/mol, XLogP of 2.60, 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-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 174185757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).