1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C18H21FN2O2 — CID 97236526

IUPAC1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCC[C@H]1c2cccn2CCN1C(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H21FN2O2/c1-3-15-16-5-4-8-20(16)9-10-21(15)18(22)12-13-6-7-17(23-2)14(19)11-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPWOZHOUXHBSHEJ-HNNXBMFYSA-N
MW316.38 g/mol
LogP3.17
Rot. Bonds4

About 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 97236526) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID97236526
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCC[C@H]1c2cccn2CCN1C(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H21FN2O2/c1-3-15-16-5-4-8-20(16)9-10-21(15)18(22)12-13-6-7-17(23-2)14(19)11-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPWOZHOUXHBSHEJ-HNNXBMFYSA-N
XLogP3.17
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
2-(4-fluorophenyl)-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 47165656
1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 47022865
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;hydrochloride
CID 120739203
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
2-(3-fluoro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731152
2-(3-fluoro-4-methoxyphenyl)-1-imidazol-1-ylethanone
CID 82116358
2-(3-fluoro-4-methoxyphenyl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 18272103

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 97236526) is 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is CC[C@H]1c2cccn2CCN1C(=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is PWOZHOUXHBSHEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-3-15-16-5-4-8-20(16)9-10-21(15)18(22)12-13-6-7-17(23-2)14(19)11-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 316.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 97236526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).