[5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

C26H22FN3O2S — CID 20900246

About [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

[5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (PubChem CID 20900246) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

Molecular Properties

• Compound Name: [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
• PubChem CID: 20900246
• Molecular Formula: C26H22FN3O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.14
• IUPAC Name: [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
• SMILES: Cc1cccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
• InChI: InChI=1S/C26H22FN3O2S/c1-15-5-3-6-17(9-15)14-33-26-22-11-21-19(13-31)12-28-16(2)23(21)32-25(22)29-24(30-26)18-7-4-8-20(27)10-18/h3-10,12,31H,11,13-14H2,1-2H3
• InChIKey: ZBRQQCXMXRYCLR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The IUPAC name of [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (CID 20900246) is [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

What is the SMILES notation for [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The canonical SMILES for [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is Cc1cccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1.

What is the InChIKey of [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The InChIKey is ZBRQQCXMXRYCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15-5-3-6-17(9-15)14-33-26-22-11-21-19(13-31)12-28-16(2)23(21)32-25(22)29-24(30-26)18-7-4-8-20(27)10-18/h3-10,12,31H,11,13-14H2,1-2H3.

What are the key properties of [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

[5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol has a molecular weight of 459.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-fluorophenyl)-14-methyl-7-[(3-methylphenyl)methylsulfanyl]-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is sourced from PubChem (CID 20900246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).