2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C30H30FN4O2+ — CID 174061703

IUPAC2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc(OCCCN)c(F)c2)C3=O)cc1
InChIInChI=1S/C30H29FN4O2/c1-20-8-11-23(12-9-20)27-19-35-29(25(33-27)17-21-6-3-2-4-7-21)34-26(30(35)36)18-22-10-13-28(24(31)16-22)37-15-5-14-32/h2-4,6-13,16,19,26H,5,14-15,17-18,32H2,1H3/p+1
InChIKeyHSCWRLDWPQEECE-UHFFFAOYSA-O
MW497.59 g/mol
LogP4.48
Rot. Bonds9

About 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174061703) has the molecular formula C30H30FN4O2+ and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174061703
Molecular FormulaC30H30FN4O2+
Molecular Weight497.59 g/mol
Exact Mass497.23
IUPAC Name2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc(OCCCN)c(F)c2)C3=O)cc1
InChIInChI=1S/C30H29FN4O2/c1-20-8-11-23(12-9-20)27-19-35-29(25(33-27)17-21-6-3-2-4-7-21)34-26(30(35)36)18-22-10-13-28(24(31)16-22)37-15-5-14-32/h2-4,6-13,16,19,26H,5,14-15,17-18,32H2,1H3/p+1
InChIKeyHSCWRLDWPQEECE-UHFFFAOYSA-O
XLogP4.48
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174061703) is 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc(OCCCN)c(F)c2)C3=O)cc1.
What is the InChIKey of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is HSCWRLDWPQEECE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29FN4O2/c1-20-8-11-23(12-9-20)27-19-35-29(25(33-27)17-21-6-3-2-4-7-21)34-26(30(35)36)18-22-10-13-28(24(31)16-22)37-15-5-14-32/h2-4,6-13,16,19,26H,5,14-15,17-18,32H2,1H3/p+1.
What are the key properties of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 497.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174061703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).