4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride

C23H29Cl2FN2O — CID 3045199

IUPAC4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCN1CCN2CCc3ccccc3CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O.2ClH/c24-21-9-7-19(8-10-21)23(27)6-3-12-25-14-15-26-13-11-18-4-1-2-5-20(18)16-22(26)17-25;;/h1-2,4-5,7-10,22H,3,6,11-17H2;2*1H
InChIKeyWHXTUPRXPCLHFI-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.42
Rot. Bonds5

About 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride

4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride (PubChem CID 3045199) has the molecular formula C23H29Cl2FN2O and a molecular weight of 439.40 g/mol. Its IUPAC name is 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
PubChem CID3045199
Molecular FormulaC23H29Cl2FN2O
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC Name4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCN1CCN2CCc3ccccc3CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O.2ClH/c24-21-9-7-19(8-10-21)23(27)6-3-12-25-14-15-26-13-11-18-4-1-2-5-20(18)16-22(26)17-25;;/h1-2,4-5,7-10,22H,3,6,11-17H2;2*1H
InChIKeyWHXTUPRXPCLHFI-UHFFFAOYSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride with MolForge

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Related Compounds

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
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
CID 67640527
2-[3-(4-fluorophenyl)-3-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855659
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 45261133
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
CID 1145579
1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
CID 140904776
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride?
The IUPAC name of 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) is 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride is Cl.Cl.O=C(CCCN1CCN2CCc3ccccc3CC2C1)c1ccc(F)cc1.
What is the InChIKey of 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride?
The InChIKey is WHXTUPRXPCLHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O.2ClH/c24-21-9-7-19(8-10-21)23(27)6-3-12-25-14-15-26-13-11-18-4-1-2-5-20(18)16-22(26)17-25;;/h1-2,4-5,7-10,22H,3,6,11-17H2;2*1H.
What are the key properties of 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride?
4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride has a molecular weight of 439.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride is sourced from PubChem (CID 3045199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).