3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile

C21H18FN3O — CID 52936291

IUPAC3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(CCc3ccccc3)c3cncn32)c(F)c1
InChIInChI=1S/C21H18FN3O/c22-18-10-16(12-23)6-7-17(18)19-11-21(26,20-13-24-14-25(19)20)9-8-15-4-2-1-3-5-15/h1-7,10,13-14,19,26H,8-9,11H2/t19-,21-/m1/s1
InChIKeyFALFSWKJCMGTHT-TZIWHRDSSA-N
MW347.39 g/mol
LogP3.71
Rot. Bonds4

About 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile

3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 52936291) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID52936291
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(CCc3ccccc3)c3cncn32)c(F)c1
InChIInChI=1S/C21H18FN3O/c22-18-10-16(12-23)6-7-17(18)19-11-21(26,20-13-24-14-25(19)20)9-8-15-4-2-1-3-5-15/h1-7,10,13-14,19,26H,8-9,11H2/t19-,21-/m1/s1
InChIKeyFALFSWKJCMGTHT-TZIWHRDSSA-N
XLogP3.71
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 52936291) is 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(CCc3ccccc3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is FALFSWKJCMGTHT-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-18-10-16(12-23)6-7-17(18)19-11-21(26,20-13-24-14-25(19)20)9-8-15-4-2-1-3-5-15/h1-7,10,13-14,19,26H,8-9,11H2/t19-,21-/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 347.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 52936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).