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

C29H28FN4O3+ — CID 123470865

IUPAC2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C(Cc5ccccc5)OC4C3)N=C12
InChIInChI=1S/C29H28FN4O3/c1-18(2)22-15-24(20-8-10-21(30)11-9-20)34-16-23(31-27(22)34)28(35)32-12-13-33-26(17-32)37-25(29(33)36)14-19-6-4-3-5-7-19/h3-11,15-16,18,25-26H,12-14,17H2,1-2H3/q+1
InChIKeyXLCOKAJSWCHWNQ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.12
Rot. Bonds5

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

2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123470865) has the molecular formula C29H28FN4O3+ and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123470865
Molecular FormulaC29H28FN4O3+
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C(Cc5ccccc5)OC4C3)N=C12
InChIInChI=1S/C29H28FN4O3/c1-18(2)22-15-24(20-8-10-21(30)11-9-20)34-16-23(31-27(22)34)28(35)32-12-13-33-26(17-32)37-25(29(33)36)14-19-6-4-3-5-7-19/h3-11,15-16,18,25-26H,12-14,17H2,1-2H3/q+1
InChIKeyXLCOKAJSWCHWNQ-UHFFFAOYSA-N
XLogP3.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.12
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-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123470865) is 2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C(Cc5ccccc5)OC4C3)N=C12.
What is the InChIKey of 2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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 XLCOKAJSWCHWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN4O3/c1-18(2)22-15-24(20-8-10-21(30)11-9-20)34-16-23(31-27(22)34)28(35)32-12-13-33-26(17-32)37-25(29(33)36)14-19-6-4-3-5-7-19/h3-11,15-16,18,25-26H,12-14,17H2,1-2H3/q+1.
What are the key properties of 2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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 499.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[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 123470865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).