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

C19H14FN3O2 — CID 67216681

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(O)c3)c3cncn32)c(F)c1
InChIInChI=1S/C19H14FN3O2/c20-16-6-12(9-21)4-5-15(16)17-8-19(25,18-10-22-11-23(17)18)13-2-1-3-14(24)7-13/h1-7,10-11,17,24-25H,8H2/t17-,19+/m1/s1
InChIKeyNYYCPOQWGSSJGB-MJGOQNOKSA-N
MW335.34 g/mol
LogP2.83
Rot. Bonds2

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 67216681) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID67216681
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(O)c3)c3cncn32)c(F)c1
InChIInChI=1S/C19H14FN3O2/c20-16-6-12(9-21)4-5-15(16)17-8-19(25,18-10-22-11-23(17)18)13-2-1-3-14(24)7-13/h1-7,10-11,17,24-25H,8H2/t17-,19+/m1/s1
InChIKeyNYYCPOQWGSSJGB-MJGOQNOKSA-N
XLogP2.83
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 67216681) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(O)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is NYYCPOQWGSSJGB-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H14FN3O2/c20-16-6-12(9-21)4-5-15(16)17-8-19(25,18-10-22-11-23(17)18)13-2-1-3-14(24)7-13/h1-7,10-11,17,24-25H,8H2/t17-,19+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 335.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 67216681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).