1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C32H36ClFN4O2 — CID 133069910

About 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133069910) has the molecular formula C32H36ClFN4O2 and a molecular weight of 563.12 g/mol. Its IUPAC name is 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133069910
• Molecular Formula: C32H36ClFN4O2
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2cc(N3CCCC3)ccc2Cl)Cc2ccccc21
• InChI: InChI=1S/C32H36ClFN4O2/c1-24(39)38-18-6-15-35(22-25-9-11-27(34)12-10-25)19-20-37(23-26-7-2-3-8-31(26)38)32(40)29-21-28(13-14-30(29)33)36-16-4-5-17-36/h2-3,7-14,21H,4-6,15-20,22-23H2,1H3
• InChIKey: RKDWETPIQMBSKW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133069910) is 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2cc(N3CCCC3)ccc2Cl)Cc2ccccc21.

What is the InChIKey of 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is RKDWETPIQMBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O2/c1-24(39)38-18-6-15-35(22-25-9-11-27(34)12-10-25)19-20-37(23-26-7-2-3-8-31(26)38)32(40)29-21-28(13-14-30(29)33)36-16-4-5-17-36/h2-3,7-14,21H,4-6,15-20,22-23H2,1H3.

What are the key properties of 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 563.12 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133069910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).