7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

C22H26F2N2O2 — CID 44600510

IUPAC7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccc(F)cc3F)CCCN12
InChIInChI=1S/C22H26F2N2O2/c23-16-2-3-17(18(24)8-16)22-4-1-5-26(22)20(27)25(12-22)19-14-6-13-7-15(19)11-21(28,9-13)10-14/h2-3,8,13-15,19,28H,1,4-7,9-12H2
InChIKeyWMUXVVVRYCTMLO-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.63
Rot. Bonds2

About 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 44600510) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID44600510
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccc(F)cc3F)CCCN12
InChIInChI=1S/C22H26F2N2O2/c23-16-2-3-17(18(24)8-16)22-4-1-5-26(22)20(27)25(12-22)19-14-6-13-7-15(19)11-21(28,9-13)10-14/h2-3,8,13-15,19,28H,1,4-7,9-12H2
InChIKeyWMUXVVVRYCTMLO-UHFFFAOYSA-N
XLogP3.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (CID 44600510) is 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is O=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(c3ccc(F)cc3F)CCCN12.
What is the InChIKey of 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is WMUXVVVRYCTMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c23-16-2-3-17(18(24)8-16)22-4-1-5-26(22)20(27)25(12-22)19-14-6-13-7-15(19)11-21(28,9-13)10-14/h2-3,8,13-15,19,28H,1,4-7,9-12H2.
What are the key properties of 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 388.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2,4-difluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 44600510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).