(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one

C16H20FNO2 — CID 176754085

IUPAC(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
SMILESO=C1[C@@H](F)C[C@@]2(CO)CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C16H20FNO2/c17-13-9-16(11-19)8-4-7-14(16)18(15(13)20)10-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+,16+/m0/s1
InChIKeySWWWLJIEBHOHPQ-SQWLQELKSA-N
MW277.34 g/mol
LogP2.29
Rot. Bonds3

About (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one

(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one (PubChem CID 176754085) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
PubChem CID176754085
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
SMILESO=C1[C@@H](F)C[C@@]2(CO)CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C16H20FNO2/c17-13-9-16(11-19)8-4-7-14(16)18(15(13)20)10-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+,16+/m0/s1
InChIKeySWWWLJIEBHOHPQ-SQWLQELKSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-Cyclopentylpropanoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45178856
1-(4-fluorobenzoyl)-5-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyridin-2-one
CID 18372283
(4R)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 67104500
4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 67104501
5-(4-Fluorophenyl)-7-hydroxyhexahydroindolizin-3-one
CID 67461439
(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1R)-1-phenylethyl]piperidin-2-one
CID 123394045
ethyl (3S,4aS,7aR)-1-benzyl-3-fluoro-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 176161758
ethyl (4aS,7aR)-1-benzyl-3-fluoro-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 176161780
[(3S,4aS,7aR)-1-benzyl-3-fluoro-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methanol
CID 176161847
[(4aS,7aR)-1-benzyl-3-fluoro-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methanol
CID 176190086
(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
CID 176754058
ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162537

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one (CID 176754085) is (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one is O=C1[C@@H](F)C[C@@]2(CO)CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The InChIKey is SWWWLJIEBHOHPQ-SQWLQELKSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-13-9-16(11-19)8-4-7-14(16)18(15(13)20)10-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+,16+/m0/s1.
What are the key properties of (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
(3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one has a molecular weight of 277.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,7aR)-1-benzyl-3-fluoro-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 176754085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).