5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile

C20H20FN5S — CID 123697870

IUPAC5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile
SMILESC=C(C#N)C=C(CNc1nn(C)c2c1sc1nc(C)cc(C)c12)C(F)=CC
InChIInChI=1S/C20H20FN5S/c1-6-15(21)14(7-11(2)9-22)10-23-19-18-17(26(5)25-19)16-12(3)8-13(4)24-20(16)27-18/h6-8H,2,10H2,1,3-5H3,(H,23,25)
InChIKeyDRNDHJGJJNPVJH-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.09
Rot. Bonds5

About 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile

5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile (PubChem CID 123697870) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile.

Molecular Properties

Compound Name5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile
PubChem CID123697870
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile
SMILESC=C(C#N)C=C(CNc1nn(C)c2c1sc1nc(C)cc(C)c12)C(F)=CC
InChIInChI=1S/C20H20FN5S/c1-6-15(21)14(7-11(2)9-22)10-23-19-18-17(26(5)25-19)16-12(3)8-13(4)24-20(16)27-18/h6-8H,2,10H2,1,3-5H3,(H,23,25)
InChIKeyDRNDHJGJJNPVJH-UHFFFAOYSA-N
XLogP5.09
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile?
The IUPAC name of 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile (CID 123697870) is 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile.
What is the SMILES notation for 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile?
The canonical SMILES for 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile is C=C(C#N)C=C(CNc1nn(C)c2c1sc1nc(C)cc(C)c12)C(F)=CC.
What is the InChIKey of 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile?
The InChIKey is DRNDHJGJJNPVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S/c1-6-15(21)14(7-11(2)9-22)10-23-19-18-17(26(5)25-19)16-12(3)8-13(4)24-20(16)27-18/h6-8H,2,10H2,1,3-5H3,(H,23,25).
What are the key properties of 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile?
5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile has a molecular weight of 381.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylidene-4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]hepta-3,5-dienenitrile is sourced from PubChem (CID 123697870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).