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

C18H24FNO2 — CID 176754058

IUPAC(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
SMILESCCOC[C@]12CCC[C@H]1N(Cc1ccccc1)C(=O)[C@@H](F)C2
InChIInChI=1S/C18H24FNO2/c1-2-22-13-18-10-6-9-16(18)20(17(21)15(19)11-18)12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyRUCDHBCEKASZLP-LZLYRXPVSA-N
MW305.39 g/mol
LogP3.33
Rot. Bonds5

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

(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one (PubChem CID 176754058) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
PubChem CID176754058
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
SMILESCCOC[C@]12CCC[C@H]1N(Cc1ccccc1)C(=O)[C@@H](F)C2
InChIInChI=1S/C18H24FNO2/c1-2-22-13-18-10-6-9-16(18)20(17(21)15(19)11-18)12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyRUCDHBCEKASZLP-LZLYRXPVSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 126565298
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-4a-(hydroxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
CID 176754085
ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162537
(3R,6S,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16723729
(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16723843
(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16724801
ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate
CID 134844849
1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one
CID 146616344
ethyl (4aS,7aR)-1-benzyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 176161881
(4aS,7aR)-1-methyl-4a-(phenylmethoxymethyl)-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
CID 176189844

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one (CID 176754058) is (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one is CCOC[C@]12CCC[C@H]1N(Cc1ccccc1)C(=O)[C@@H](F)C2.
What is the InChIKey of (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
The InChIKey is RUCDHBCEKASZLP-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-2-22-13-18-10-6-9-16(18)20(17(21)15(19)11-18)12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3/t15-,16+,18+/m0/s1.
What are the key properties of (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one?
(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one has a molecular weight of 305.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 176754058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).