4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

C18H13FN4OS — CID 3160915

IUPAC4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1F
InChIInChI=1S/C18H13FN4OS/c1-8-11(7-20)17(21)23-15-14-10(9-4-2-3-5-12(9)19)6-13(24)22-18(14)25-16(8)15/h2-5,10H,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyJPCGBHOAFKVTOZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.67
Rot. Bonds1

About 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 3160915) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
PubChem CID3160915
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1F
InChIInChI=1S/C18H13FN4OS/c1-8-11(7-20)17(21)23-15-14-10(9-4-2-3-5-12(9)19)6-13(24)22-18(14)25-16(8)15/h2-5,10H,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyJPCGBHOAFKVTOZ-UHFFFAOYSA-N
XLogP3.67
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The IUPAC name of 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (CID 3160915) is 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.
What is the SMILES notation for 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The canonical SMILES for 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1F.
What is the InChIKey of 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is JPCGBHOAFKVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c1-8-11(7-20)17(21)23-15-14-10(9-4-2-3-5-12(9)19)6-13(24)22-18(14)25-16(8)15/h2-5,10H,6H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-13-(2-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is sourced from PubChem (CID 3160915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).