2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C21H27FN4O3 — CID 171989374

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN4O3/c22-16-6-8-17(9-7-16)23-12-14-24(15-13-23)19(27)5-3-11-26-20(28)18-4-1-2-10-25(18)21(26)29/h6-9,18H,1-5,10-15H2
InChIKeyCDSWEYIGSQWADT-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.07
Rot. Bonds5

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 171989374) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID171989374
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN4O3/c22-16-6-8-17(9-7-16)23-12-14-24(15-13-23)19(27)5-3-11-26-20(28)18-4-1-2-10-25(18)21(26)29/h6-9,18H,1-5,10-15H2
InChIKeyCDSWEYIGSQWADT-UHFFFAOYSA-N
XLogP2.07
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate
CID 53347115
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 60501681
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 87013523
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 86783087
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 171989374) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is CDSWEYIGSQWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-16-6-8-17(9-7-16)23-12-14-24(15-13-23)19(27)5-3-11-26-20(28)18-4-1-2-10-25(18)21(26)29/h6-9,18H,1-5,10-15H2.
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 402.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 171989374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).