[7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 20900240

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

[7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 20900240) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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: [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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: 20900240
• Molecular Formula: C26H22FN3O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.14
• IUPAC Name: [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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: Cc1ccccc1-c1nc2c(c(SCc3cccc(F)c3)n1)Cc1c(CO)cnc(C)c1O2
• InChI: InChI=1S/C26H22FN3O2S/c1-15-6-3-4-9-20(15)24-29-25-22(11-21-18(13-31)12-28-16(2)23(21)32-25)26(30-24)33-14-17-7-5-8-19(27)10-17/h3-10,12,31H,11,13-14H2,1-2H3
• InChIKey: ZJQKSKYAPSCTQJ-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 [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 20900240) is [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 Cc1ccccc1-c1nc2c(c(SCc3cccc(F)c3)n1)Cc1c(CO)cnc(C)c1O2.

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

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

[7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 [7-[(3-fluorophenyl)methylsulfanyl]-14-methyl-5-(2-methylphenyl)-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 20900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).