1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C28H28F3N3O2 — CID 133067467

About 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133067467) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133067467
• Molecular Formula: C28H28F3N3O2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(F)c2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C28H28F3N3O2/c1-20(35)34-12-6-11-32(18-21-7-3-2-4-8-21)13-14-33(28(36)22-9-5-10-24(29)15-22)19-23-16-25(30)26(31)17-27(23)34/h2-5,7-10,15-17H,6,11-14,18-19H2,1H3
• InChIKey: AOUGUMHUXJNLQF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133067467) is 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(F)c2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is AOUGUMHUXJNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-20(35)34-12-6-11-32(18-21-7-3-2-4-8-21)13-14-33(28(36)22-9-5-10-24(29)15-22)19-23-16-25(30)26(31)17-27(23)34/h2-5,7-10,15-17H,6,11-14,18-19H2,1H3.

What are the key properties of 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 495.55 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133067467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).