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

C25H28FN4O3+ — CID 123843779

IUPAC7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-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(C(C)C)OC4C3)N=C12
InChIInChI=1S/C25H28FN4O3/c1-14(2)18-11-20(16-5-7-17(26)8-6-16)30-12-19(27-23(18)30)24(31)28-9-10-29-21(13-28)33-22(15(3)4)25(29)32/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3/q+1
InChIKeyTZIULPKZEBKMGX-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.53
Rot. Bonds4

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

7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123843779) has the molecular formula C25H28FN4O3+ and a molecular weight of 451.52 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123843779
Molecular FormulaC25H28FN4O3+
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-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(C(C)C)OC4C3)N=C12
InChIInChI=1S/C25H28FN4O3/c1-14(2)18-11-20(16-5-7-17(26)8-6-16)30-12-19(27-23(18)30)24(31)28-9-10-29-21(13-28)33-22(15(3)4)25(29)32/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3/q+1
InChIKeyTZIULPKZEBKMGX-UHFFFAOYSA-N
XLogP2.53
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.53
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 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123843779) is 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-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(C(C)C)OC4C3)N=C12.
What is the InChIKey of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is TZIULPKZEBKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN4O3/c1-14(2)18-11-20(16-5-7-17(26)8-6-16)30-12-19(27-23(18)30)24(31)28-9-10-29-21(13-28)33-22(15(3)4)25(29)32/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3/q+1.
What are the key properties of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 451.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123843779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).