2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

C24H26FN4O3+ — CID 123799302

IUPAC2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)(C)CC1OC2CN(C(=O)C3=C[N+]4=C(c5ccc(F)cc5)C=CC4=N3)CCN2C1=O
InChIInChI=1S/C24H26FN4O3/c1-24(2,3)12-19-23(31)28-11-10-27(14-21(28)32-19)22(30)17-13-29-18(8-9-20(29)26-17)15-4-6-16(25)7-5-15/h4-9,13,19,21H,10-12,14H2,1-3H3/q+1
InChIKeyWVGXZHCGYQKTGH-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.28
Rot. Bonds3

About 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123799302) has the molecular formula C24H26FN4O3+ and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123799302
Molecular FormulaC24H26FN4O3+
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)(C)CC1OC2CN(C(=O)C3=C[N+]4=C(c5ccc(F)cc5)C=CC4=N3)CCN2C1=O
InChIInChI=1S/C24H26FN4O3/c1-24(2,3)12-19-23(31)28-11-10-27(14-21(28)32-19)22(30)17-13-29-18(8-9-20(29)26-17)15-4-6-16(25)7-5-15/h4-9,13,19,21H,10-12,14H2,1-3H3/q+1
InChIKeyWVGXZHCGYQKTGH-UHFFFAOYSA-N
XLogP2.28
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123799302) is 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is CC(C)(C)CC1OC2CN(C(=O)C3=C[N+]4=C(c5ccc(F)cc5)C=CC4=N3)CCN2C1=O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is WVGXZHCGYQKTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN4O3/c1-24(2,3)12-19-23(31)28-11-10-27(14-21(28)32-19)22(30)17-13-29-18(8-9-20(29)26-17)15-4-6-16(25)7-5-15/h4-9,13,19,21H,10-12,14H2,1-3H3/q+1.
What are the key properties of 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 437.50 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123799302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).