N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H17FN4OS — CID 155542746

IUPACN-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C17H17FN4OS/c1-22-6-5-11-14(8-22)24-17-15(11)16(19-9-20-17)21-12-4-3-10(18)7-13(12)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20,21)
InChIKeyWXJHHZUCAOQHEW-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.57
Rot. Bonds3

About N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 155542746) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID155542746
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C17H17FN4OS/c1-22-6-5-11-14(8-22)24-17-15(11)16(19-9-20-17)21-12-4-3-10(18)7-13(12)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20,21)
InChIKeyWXJHHZUCAOQHEW-UHFFFAOYSA-N
XLogP3.57
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 155542746) is N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C)C3.
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is WXJHHZUCAOQHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-22-6-5-11-14(8-22)24-17-15(11)16(19-9-20-17)21-12-4-3-10(18)7-13(12)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20,21).
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 344.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 155542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).