10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile

C17H11FN4OS — CID 25243726

IUPAC10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile
SMILESCn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H11FN4OS/c1-21-14-6-11(7-19)24-16(14)12-8-20-22(17(23)15(12)21)9-10-4-2-3-5-13(10)18/h2-6,8H,9H2,1H3
InChIKeySMHBUEWLEDJPBO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.01
Rot. Bonds2

About 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile

10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile (PubChem CID 25243726) has the molecular formula C17H11FN4OS and a molecular weight of 338.37 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile.

Molecular Properties

Compound Name10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile
PubChem CID25243726
Molecular FormulaC17H11FN4OS
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile
SMILESCn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H11FN4OS/c1-21-14-6-11(7-19)24-16(14)12-8-20-22(17(23)15(12)21)9-10-4-2-3-5-13(10)18/h2-6,8H,9H2,1H3
InChIKeySMHBUEWLEDJPBO-UHFFFAOYSA-N
XLogP3.01
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile?
The IUPAC name of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile (CID 25243726) is 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile.
What is the SMILES notation for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile?
The canonical SMILES for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile is Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile?
The InChIKey is SMHBUEWLEDJPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS/c1-21-14-6-11(7-19)24-16(14)12-8-20-22(17(23)15(12)21)9-10-4-2-3-5-13(10)18/h2-6,8H,9H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile?
10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile is sourced from PubChem (CID 25243726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).