1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H35F3N4O3 — CID 110069169

About 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 110069169) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 110069169
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CCOc1cccc2c1OCCCCCN(C(=O)Cn1cc(C(F)(F)F)cn1)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H35F3N4O3/c1-2-38-26-13-9-12-24-20-34(19-23-10-5-3-6-11-23)15-16-35(14-7-4-8-17-39-28(24)26)27(37)22-36-21-25(18-33-36)29(30,31)32/h3,5-6,9-13,18,21H,2,4,7-8,14-17,19-20,22H2,1H3
• InChIKey: XSEXFDLBRTYZTQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 110069169) is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is CCOc1cccc2c1OCCCCCN(C(=O)Cn1cc(C(F)(F)F)cn1)CCN(Cc1ccccc1)C2.

What is the InChIKey of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is XSEXFDLBRTYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-2-38-26-13-9-12-24-20-34(19-23-10-5-3-6-11-23)15-16-35(14-7-4-8-17-39-28(24)26)27(37)22-36-21-25(18-33-36)29(30,31)32/h3,5-6,9-13,18,21H,2,4,7-8,14-17,19-20,22H2,1H3.

What are the key properties of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 544.62 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 110069169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).