1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C31H32ClN5O3 — CID 110063801

About 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 110063801) has the molecular formula C31H32ClN5O3 and a molecular weight of 558.08 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 110063801
• Molecular Formula: C31H32ClN5O3
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C31H32ClN5O3/c1-22-33-34-30(40-22)25-9-11-26(12-10-25)31(39)36-18-17-35(20-24-7-4-3-5-8-24)15-6-16-37(23(2)38)29-19-28(32)14-13-27(29)21-36/h3-5,7-14,19H,6,15-18,20-21H2,1-2H3
• InChIKey: INYLKDZJPNZRCB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 110063801) is 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The InChIKey is INYLKDZJPNZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3/c1-22-33-34-30(40-22)25-9-11-26(12-10-25)31(39)36-18-17-35(20-24-7-4-3-5-8-24)15-6-16-37(23(2)38)29-19-28(32)14-13-27(29)21-36/h3-5,7-14,19H,6,15-18,20-21H2,1-2H3.

What are the key properties of 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 558.08 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 110063801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).