11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H16FN3O2S2 — CID 16624083

About 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 16624083) has the molecular formula C20H16FN3O2S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

• Compound Name: 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• PubChem CID: 16624083
• Molecular Formula: C20H16FN3O2S2
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.07
• IUPAC Name: 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• SMILES: O=c1c2c3c(sc2ncn1Cc1csc(COc2ccc(F)cc2)n1)CCC3
• InChI: InChI=1S/C20H16FN3O2S2/c21-12-4-6-14(7-5-12)26-9-17-23-13(10-27-17)8-24-11-22-19-18(20(24)25)15-2-1-3-16(15)28-19/h4-7,10-11H,1-3,8-9H2
• InChIKey: QODOOPHRYMYHHE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The IUPAC name of 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 16624083) is 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

What is the SMILES notation for 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The canonical SMILES for 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1Cc1csc(COc2ccc(F)cc2)n1)CCC3.

What is the InChIKey of 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The InChIKey is QODOOPHRYMYHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S2/c21-12-4-6-14(7-5-12)26-9-17-23-13(10-27-17)8-24-11-22-19-18(20(24)25)15-2-1-3-16(15)28-19/h4-7,10-11H,1-3,8-9H2.

What are the key properties of 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 413.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 16624083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).