1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one

C31H37FN4O3S — CID 110071480

About 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one (PubChem CID 110071480) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
• PubChem CID: 110071480
• Molecular Formula: C31H37FN4O3S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.26
• IUPAC Name: 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
• SMILES: CC(=O)N1CCC2CCCC(CN(C(=O)CCCOc3ccccc3F)Cc3ccccc31)N2Cc1nccs1
• InChI: InChI=1S/C31H37FN4O3S/c1-23(37)35-17-15-25-9-6-10-26(36(25)22-30-33-16-19-40-30)21-34(20-24-8-2-4-12-28(24)35)31(38)14-7-18-39-29-13-5-3-11-27(29)32/h2-5,8,11-13,16,19,25-26H,6-7,9-10,14-15,17-18,20-22H2,1H3
• InChIKey: ZETKZDUNVYYASJ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one (CID 110071480) is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one.

What is the SMILES notation for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The canonical SMILES for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one is CC(=O)N1CCC2CCCC(CN(C(=O)CCCOc3ccccc3F)Cc3ccccc31)N2Cc1nccs1.

What is the InChIKey of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The InChIKey is ZETKZDUNVYYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-23(37)35-17-15-25-9-6-10-26(36(25)22-30-33-16-19-40-30)21-34(20-24-8-2-4-12-28(24)35)31(38)14-7-18-39-29-13-5-3-11-27(29)32/h2-5,8,11-13,16,19,25-26H,6-7,9-10,14-15,17-18,20-22H2,1H3.

What are the key properties of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one has a molecular weight of 564.73 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 110071480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).