7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

C22H27FN2O2 — CID 44600193

IUPAC7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccccc3F)CCCN12
InChIInChI=1S/C22H27FN2O2/c23-18-5-2-1-4-17(18)22-6-3-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h1-2,4-5,14-16,19,27H,3,6-13H2
InChIKeyVVJDXYMIDHXMCD-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.49
Rot. Bonds2

About 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 44600193) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID44600193
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccccc3F)CCCN12
InChIInChI=1S/C22H27FN2O2/c23-18-5-2-1-4-17(18)22-6-3-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h1-2,4-5,14-16,19,27H,3,6-13H2
InChIKeyVVJDXYMIDHXMCD-UHFFFAOYSA-N
XLogP3.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (CID 44600193) is 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is O=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccccc3F)CCCN12.
What is the InChIKey of 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is VVJDXYMIDHXMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-18-5-2-1-4-17(18)22-6-3-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h1-2,4-5,14-16,19,27H,3,6-13H2.
What are the key properties of 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 370.47 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 44600193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).