12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C17H10FN4O+ — CID 123605569

IUPAC12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1[nH+]cc(-c3cc(F)ccc3O)cc12
InChIInChI=1S/C17H9FN4O/c18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h1-5,7-8,23H,(H,21,22)/p+1
InChIKeyNGWKARYMJNKKNN-UHFFFAOYSA-O
MW305.29 g/mol
LogP2.91
Rot. Bonds1

About 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 123605569) has the molecular formula C17H10FN4O+ and a molecular weight of 305.29 g/mol. Its IUPAC name is 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID123605569
Molecular FormulaC17H10FN4O+
Molecular Weight305.29 g/mol
Exact Mass305.08
IUPAC Name12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1[nH+]cc(-c3cc(F)ccc3O)cc12
InChIInChI=1S/C17H9FN4O/c18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h1-5,7-8,23H,(H,21,22)/p+1
InChIKeyNGWKARYMJNKKNN-UHFFFAOYSA-O
XLogP2.91
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

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4-{2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenol
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CID 135434953

Frequently Asked Questions

What is the IUPAC name of 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 123605569) is 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1[nH+]cc(-c3cc(F)ccc3O)cc12.
What is the InChIKey of 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is NGWKARYMJNKKNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H9FN4O/c18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h1-5,7-8,23H,(H,21,22)/p+1.
What are the key properties of 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 305.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-fluoro-2-hydroxyphenyl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 123605569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).