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

C27H30FN4O3+ — CID 123277400

IUPAC7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-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=C(C5CC5)C4=N3)CCN2C1=O
InChIInChI=1S/C27H30FN4O3/c1-27(2,3)13-22-26(34)31-11-10-30(15-23(31)35-22)25(33)20-14-32-21(17-6-8-18(28)9-7-17)12-19(16-4-5-16)24(32)29-20/h6-9,12,14,16,22-23H,4-5,10-11,13,15H2,1-3H3/q+1
InChIKeyXYYOVPQTDXKCDW-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.06
Rot. Bonds4

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

7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123277400) has the molecular formula C27H30FN4O3+ and a molecular weight of 477.56 g/mol. Its IUPAC name is 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123277400
Molecular FormulaC27H30FN4O3+
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-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=C(C5CC5)C4=N3)CCN2C1=O
InChIInChI=1S/C27H30FN4O3/c1-27(2,3)13-22-26(34)31-11-10-30(15-23(31)35-22)25(33)20-14-32-21(17-6-8-18(28)9-7-17)12-19(16-4-5-16)24(32)29-20/h6-9,12,14,16,22-23H,4-5,10-11,13,15H2,1-3H3/q+1
InChIKeyXYYOVPQTDXKCDW-UHFFFAOYSA-N
XLogP3.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.06
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-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123277400) is 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-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=C(C5CC5)C4=N3)CCN2C1=O.
What is the InChIKey of 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is XYYOVPQTDXKCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN4O3/c1-27(2,3)13-22-26(34)31-11-10-30(15-23(31)35-22)25(33)20-14-32-21(17-6-8-18(28)9-7-17)12-19(16-4-5-16)24(32)29-20/h6-9,12,14,16,22-23H,4-5,10-11,13,15H2,1-3H3/q+1.
What are the key properties of 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 477.56 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123277400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).