N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide

C20H27FN2O2 — CID 156601722

IUPACN-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
SMILESCCN1C(=O)CCC2(CN(C)C(=O)Cc3cccc(F)c3)CCCC12
InChIInChI=1S/C20H27FN2O2/c1-3-23-17-8-5-10-20(17,11-9-18(23)24)14-22(2)19(25)13-15-6-4-7-16(21)12-15/h4,6-7,12,17H,3,5,8-11,13-14H2,1-2H3
InChIKeyROHSPTMIRVOWMW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.01
Rot. Bonds5

About N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide

N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide (PubChem CID 156601722) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
PubChem CID156601722
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
SMILESCCN1C(=O)CCC2(CN(C)C(=O)Cc3cccc(F)c3)CCCC12
InChIInChI=1S/C20H27FN2O2/c1-3-23-17-8-5-10-20(17,11-9-18(23)24)14-22(2)19(25)13-15-6-4-7-16(21)12-15/h4,6-7,12,17H,3,5,8-11,13-14H2,1-2H3
InChIKeyROHSPTMIRVOWMW-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclopentyl-4-(phenylacetyl)piperazine
CID 828796
2-(4-Fluoro-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810965
2-(4-Fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2915754
(4-Ethylpiperazin-1-yl)(1-(4-fluorophenyl)cyclopentyl)methanone
CID 44440172
1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-methyl-6-oxo-3-piperidinecarboxamide
CID 45172938
2-[2-[Di(propan-2-yl)amino]ethyl]-2-phenyl-1,5,6,7,8,8a-hexahydroindolizin-3-one;hydrochloride
CID 45260644
1-[2-(3-Fluorophenyl)acetyl]-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199362
N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-4-fluoro-N-methylbenzamide
CID 156601719
4-fluoro-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzamide
CID 156601753
N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-4-fluorobenzamide
CID 156602346
4-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602362
2-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602363

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide (CID 156601722) is N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide is CCN1C(=O)CCC2(CN(C)C(=O)Cc3cccc(F)c3)CCCC12.
What is the InChIKey of N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The InChIKey is ROHSPTMIRVOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-3-23-17-8-5-10-20(17,11-9-18(23)24)14-22(2)19(25)13-15-6-4-7-16(21)12-15/h4,6-7,12,17H,3,5,8-11,13-14H2,1-2H3.
What are the key properties of N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide?
N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide has a molecular weight of 346.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 156601722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).