[6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone

C32H33FN4O2 — CID 110074579

About [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone

[6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone (PubChem CID 110074579) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone
• PubChem CID: 110074579
• Molecular Formula: C32H33FN4O2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.26
• IUPAC Name: [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone
• SMILES: COc1ccc(-c2ccc3c(c2)CN(C(=O)c2cccc(F)c2)CCN(Cc2ccccc2)CCCN3)cn1
• InChI: InChI=1S/C32H33FN4O2/c1-39-31-14-12-27(21-35-31)25-11-13-30-28(19-25)23-37(32(38)26-9-5-10-29(33)20-26)18-17-36(16-6-15-34-30)22-24-7-3-2-4-8-24/h2-5,7-14,19-21,34H,6,15-18,22-23H2,1H3
• InChIKey: MVCMYWNNBMZWDE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone?

The IUPAC name of [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone (CID 110074579) is [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone.

What is the SMILES notation for [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone?

The canonical SMILES for [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone is COc1ccc(-c2ccc3c(c2)CN(C(=O)c2cccc(F)c2)CCN(Cc2ccccc2)CCCN3)cn1.

What is the InChIKey of [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone?

The InChIKey is MVCMYWNNBMZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-39-31-14-12-27(21-35-31)25-11-13-30-28(19-25)23-37(32(38)26-9-5-10-29(33)20-26)18-17-36(16-6-15-34-30)22-24-7-3-2-4-8-24/h2-5,7-14,19-21,34H,6,15-18,22-23H2,1H3.

What are the key properties of [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone?

[6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone has a molecular weight of 524.64 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-benzyl-13-(6-methoxy-3-pyridinyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 110074579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).