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

C22H27FN2O2 — CID 44600355

IUPAC(7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)C[C@@]2(c3ccc(F)cc3)CCCN12
InChIInChI=1S/C22H27FN2O2/c23-18-4-2-17(3-5-18)22-6-1-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h2-5,14-16,19,27H,1,6-13H2/t14?,15?,16?,19?,21?,22-/m1/s1
InChIKeySWEGPFAKDPEBMW-VMSIOYCXSA-N
MW370.47 g/mol
LogP3.49
Rot. Bonds2

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

(7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 44600355) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID44600355
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)C[C@@]2(c3ccc(F)cc3)CCCN12
InChIInChI=1S/C22H27FN2O2/c23-18-4-2-17(3-5-18)22-6-1-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h2-5,14-16,19,27H,1,6-13H2/t14?,15?,16?,19?,21?,22-/m1/s1
InChIKeySWEGPFAKDPEBMW-VMSIOYCXSA-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 (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (CID 44600355) is (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is O=C1N(C2C3CC4CC2CC(O)(C4)C3)C[C@@]2(c3ccc(F)cc3)CCCN12.
What is the InChIKey of (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SWEGPFAKDPEBMW-VMSIOYCXSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-18-4-2-17(3-5-18)22-6-1-7-25(22)20(26)24(13-22)19-15-8-14-9-16(19)12-21(27,10-14)11-15/h2-5,14-16,19,27H,1,6-13H2/t14?,15?,16?,19?,21?,22-/m1/s1.
What are the key properties of (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
(7aS)-7a-(4-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 (7aS)-7a-(4-fluorophenyl)-2-(5-hydroxy-2-adamantyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 44600355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).