7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

C23H19F3N4O3S — CID 156840860

About 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (PubChem CID 156840860) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

Molecular Properties

• Compound Name: 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• PubChem CID: 156840860
• Molecular Formula: C23H19F3N4O3S
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.11
• IUPAC Name: 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• SMILES: O=C1c2c(O)c(=O)c(-c3nnc(Cc4c(F)cc(F)cc4F)s3)c3n2C2(CCCCN1C2)CC3
• InChI: InChI=1S/C23H19F3N4O3S/c24-11-7-13(25)12(14(26)8-11)9-16-27-28-21(34-16)17-15-3-5-23-4-1-2-6-29(10-23)22(33)18(30(15)23)20(32)19(17)31/h7-8,32H,1-6,9-10H2
• InChIKey: CCAQVXUPFNSYAT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The IUPAC name of 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (CID 156840860) is 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

What is the SMILES notation for 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The canonical SMILES for 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is O=C1c2c(O)c(=O)c(-c3nnc(Cc4c(F)cc(F)cc4F)s3)c3n2C2(CCCCN1C2)CC3.

What is the InChIKey of 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The InChIKey is CCAQVXUPFNSYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-11-7-13(25)12(14(26)8-11)9-16-27-28-21(34-16)17-15-3-5-23-4-1-2-6-29(10-23)22(33)18(30(15)23)20(32)19(17)31/h7-8,32H,1-6,9-10H2.

What are the key properties of 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione has a molecular weight of 488.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-5-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 156840860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).