1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone

C31H33ClFN3O2 — CID 133073773

About 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone

1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 133073773) has the molecular formula C31H33ClFN3O2 and a molecular weight of 534.08 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone
• PubChem CID: 133073773
• Molecular Formula: C31H33ClFN3O2
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone
• SMILES: O=C(Cc1ccccc1F)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C31H33ClFN3O2/c32-27-14-13-26-22-35(30(37)19-25-9-4-5-10-28(25)33)18-17-34(21-23-7-2-1-3-8-23)15-6-16-36(29(26)20-27)31(38)24-11-12-24/h1-5,7-10,13-14,20,24H,6,11-12,15-19,21-22H2
• InChIKey: FHCBJROTKUGVHG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone?

The IUPAC name of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone (CID 133073773) is 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone.

What is the SMILES notation for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone?

The canonical SMILES for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1.

What is the InChIKey of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone?

The InChIKey is FHCBJROTKUGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O2/c32-27-14-13-26-22-35(30(37)19-25-9-4-5-10-28(25)33)18-17-34(21-23-7-2-1-3-8-23)15-6-16-36(29(26)20-27)31(38)24-11-12-24/h1-5,7-10,13-14,20,24H,6,11-12,15-19,21-22H2.

What are the key properties of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone?

1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 534.08 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 133073773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).