3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H22FN3O — CID 5309937

IUPAC3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C20H22FN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyBONOHCDZWITKNP-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.40
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5309937) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5309937
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C20H22FN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyBONOHCDZWITKNP-UHFFFAOYSA-N
XLogP3.40
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5309937) is 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is BONOHCDZWITKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 339.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5309937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).