2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile

C20H19FN4OS — CID 118017992

IUPAC2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile
SMILESCCN(Cc1cc(=O)n2c3c(sc2n1)CCC3CC#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-2-24(16-6-4-14(21)5-7-16)12-15-11-18(26)25-19-13(9-10-22)3-8-17(19)27-20(25)23-15/h4-7,11,13H,2-3,8-9,12H2,1H3
InChIKeyGOKAMQLDXWCUNG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile

2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile (PubChem CID 118017992) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile
PubChem CID118017992
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile
SMILESCCN(Cc1cc(=O)n2c3c(sc2n1)CCC3CC#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-2-24(16-6-4-14(21)5-7-16)12-15-11-18(26)25-19-13(9-10-22)3-8-17(19)27-20(25)23-15/h4-7,11,13H,2-3,8-9,12H2,1H3
InChIKeyGOKAMQLDXWCUNG-UHFFFAOYSA-N
XLogP3.87
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile?
The IUPAC name of 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile (CID 118017992) is 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile.
What is the SMILES notation for 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile?
The canonical SMILES for 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile is CCN(Cc1cc(=O)n2c3c(sc2n1)CCC3CC#N)c1ccc(F)cc1.
What is the InChIKey of 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile?
The InChIKey is GOKAMQLDXWCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-24(16-6-4-14(21)5-7-16)12-15-11-18(26)25-19-13(9-10-22)3-8-17(19)27-20(25)23-15/h4-7,11,13H,2-3,8-9,12H2,1H3.
What are the key properties of 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile?
2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(N-ethyl-4-fluoroanilino)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-3-yl]acetonitrile is sourced from PubChem (CID 118017992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).