2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H21FN4O2 — CID 10496791

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O2/c18-13-3-5-14(6-4-13)20-10-8-19(9-11-20)12-22-16(23)15-2-1-7-21(15)17(22)24/h3-6,15H,1-2,7-12H2
InChIKeyKZCSRUFBZKPHIU-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.33
Rot. Bonds3

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10496791) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10496791
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O2/c18-13-3-5-14(6-4-13)20-10-8-19(9-11-20)12-22-16(23)15-2-1-7-21(15)17(22)24/h3-6,15H,1-2,7-12H2
InChIKeyKZCSRUFBZKPHIU-UHFFFAOYSA-N
XLogP1.33
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10496791) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is KZCSRUFBZKPHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-13-3-5-14(6-4-13)20-10-8-19(9-11-20)12-22-16(23)15-2-1-7-21(15)17(22)24/h3-6,15H,1-2,7-12H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 332.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10496791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).