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

C24H26F2N2O4 — CID 170560936

IUPAC6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc([C@H](O)CN3C[C@@H]4C[C@@H](Oc5ccc(F)cc5F)C[C@]4(O)C3)ccc2N1
InChIInChI=1S/C24H26F2N2O4/c25-17-3-5-22(19(26)9-17)32-18-8-16-11-28(13-24(16,31)10-18)12-21(29)15-1-4-20-14(7-15)2-6-23(30)27-20/h1,3-5,7,9,16,18,21,29,31H,2,6,8,10-13H2,(H,27,30)/t16-,18+,21+,24-/m0/s1
InChIKeySRQQIIZQTKIPEE-GDAJUDPFSA-N
MW444.48 g/mol
LogP2.79
Rot. Bonds5

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

6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 170560936) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID170560936
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc([C@H](O)CN3C[C@@H]4C[C@@H](Oc5ccc(F)cc5F)C[C@]4(O)C3)ccc2N1
InChIInChI=1S/C24H26F2N2O4/c25-17-3-5-22(19(26)9-17)32-18-8-16-11-28(13-24(16,31)10-18)12-21(29)15-1-4-20-14(7-15)2-6-23(30)27-20/h1,3-5,7,9,16,18,21,29,31H,2,6,8,10-13H2,(H,27,30)/t16-,18+,21+,24-/m0/s1
InChIKeySRQQIIZQTKIPEE-GDAJUDPFSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[(1R)-2-[(3aS,5S,6aR)-5-(2,5-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560897
(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
CID 170560917
7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 174185831
6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one
CID 174185830
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
CID 174185814
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560933
(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
CID 170558452
6-[(1R)-2-[(3aR)-5-(2,6-difluorophenoxy)-3a-hydroxy-1,3-dihydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 175965443
5-[(1S)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1S)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one
CID 174185886
bicyclo[2.2.0]hexa-1,3,5-triene;6-[1-hydroxy-3-(4-hydroxypiperidin-1-yl)propyl]-3,4-dihydro-1H-quinolin-2-one
CID 70454211
6-[(1S)-2-chloro-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 69453325
6-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 19854697

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one (CID 170560936) is 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc([C@H](O)CN3C[C@@H]4C[C@@H](Oc5ccc(F)cc5F)C[C@]4(O)C3)ccc2N1.
What is the InChIKey of 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SRQQIIZQTKIPEE-GDAJUDPFSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c25-17-3-5-22(19(26)9-17)32-18-8-16-11-28(13-24(16,31)10-18)12-21(29)15-1-4-20-14(7-15)2-6-23(30)27-20/h1,3-5,7,9,16,18,21,29,31H,2,6,8,10-13H2,(H,27,30)/t16-,18+,21+,24-/m0/s1.
What are the key properties of 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 444.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 170560936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).