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

C18H11FN4O — CID 44546294

IUPAC12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCOc1cc(F)ccc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1
InChIInChI=1S/C18H11FN4O/c1-24-17-5-11(19)2-3-13(17)10-4-15-14-6-12(7-20)21-9-16(14)23-18(15)22-8-10/h2-6,8-9H,1H3,(H,22,23)
InChIKeyYCBBKJGWQZMIQA-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.80
Rot. Bonds2

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

12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44546294) has the molecular formula C18H11FN4O and a molecular weight of 318.31 g/mol. Its IUPAC name is 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44546294
Molecular FormulaC18H11FN4O
Molecular Weight318.31 g/mol
Exact Mass318.09
IUPAC Name12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCOc1cc(F)ccc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1
InChIInChI=1S/C18H11FN4O/c1-24-17-5-11(19)2-3-13(17)10-4-15-14-6-12(7-20)21-9-16(14)23-18(15)22-8-10/h2-6,8-9H,1H3,(H,22,23)
InChIKeyYCBBKJGWQZMIQA-UHFFFAOYSA-N
XLogP3.80
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44546294) is 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is COc1cc(F)ccc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1.
What is the InChIKey of 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is YCBBKJGWQZMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O/c1-24-17-5-11(19)2-3-13(17)10-4-15-14-6-12(7-20)21-9-16(14)23-18(15)22-8-10/h2-6,8-9H,1H3,(H,22,23).
What are the key properties of 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 318.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44546294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).