4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride

C17H25Cl2FN2O — CID 91986243

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
SMILESO=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C17H23FN2O.2ClH/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19;;/h5-8,16H,1-4,9-13H2;2*1H
InChIKeyHXBNUKBXKYCOQW-UHFFFAOYSA-N
MW363.30 g/mol
LogP-3.20
Rot. Bonds5

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride (PubChem CID 91986243) has the molecular formula C17H25Cl2FN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
PubChem CID91986243
Molecular FormulaC17H25Cl2FN2O
Molecular Weight363.30 g/mol
Exact Mass362.13
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
SMILESO=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C17H23FN2O.2ClH/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19;;/h5-8,16H,1-4,9-13H2;2*1H
InChIKeyHXBNUKBXKYCOQW-UHFFFAOYSA-N
XLogP-3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride with MolForge

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
CID 67640527
4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
CID 3045199
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(4-fluorophenyl)butanamide;dihydrochloride
CID 139945202
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
CID 79919095
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
2-[4,4-bis(4-fluorophenyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;bis((Z)-but-2-enedioic acid)
CID 5344757
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-[(3S)-1-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-3-yl]pyrrolidin-2-one
CID 95463875
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methoxy]benzoic acid
CID 69153756
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride (CID 91986243) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride is O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride?
The InChIKey is HXBNUKBXKYCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O.2ClH/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19;;/h5-8,16H,1-4,9-13H2;2*1H.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride has a molecular weight of 363.30 g/mol, XLogP of -3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride is sourced from PubChem (CID 91986243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).