1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone

C15H18ClFN2O — CID 99819047

IUPAC1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C15H18ClFN2O/c16-14-9-12(17)4-3-11(14)8-15(20)19-7-6-18-5-1-2-13(18)10-19/h3-4,9,13H,1-2,5-8,10H2/t13-/m0/s1
InChIKeyUTZUUGVVVWJEIX-ZDUSSCGKSA-N
MW296.77 g/mol
LogP2.33
Rot. Bonds2

About 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone

1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone (PubChem CID 99819047) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
PubChem CID99819047
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C15H18ClFN2O/c16-14-9-12(17)4-3-11(14)8-15(20)19-7-6-18-5-1-2-13(18)10-19/h3-4,9,13H,1-2,5-8,10H2/t13-/m0/s1
InChIKeyUTZUUGVVVWJEIX-ZDUSSCGKSA-N
XLogP2.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 97051443
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CID 86284380
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42453478
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963737
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 57442687
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 42118664
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone (CID 99819047) is 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1Cl)N1CCN2CCC[C@H]2C1.
What is the InChIKey of 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?
The InChIKey is UTZUUGVVVWJEIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c16-14-9-12(17)4-3-11(14)8-15(20)19-7-6-18-5-1-2-13(18)10-19/h3-4,9,13H,1-2,5-8,10H2/t13-/m0/s1.
What are the key properties of 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?
1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone has a molecular weight of 296.77 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 99819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).