1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

C28H33FN4O5 — CID 133070499

About 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (PubChem CID 133070499) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• PubChem CID: 133070499
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2COc2ccc(F)cc2)Cc2ccccc21
• InChI: InChI=1S/C28H33FN4O5/c1-20-24(18-37-23-11-9-22(29)10-12-23)27(30-38-20)28(35)32-16-15-31(2)13-6-14-33(26(34)19-36-3)25-8-5-4-7-21(25)17-32/h4-5,7-12H,6,13-19H2,1-3H3
• InChIKey: FKDFQLYKRZIFEU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 88.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (CID 133070499) is 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2COc2ccc(F)cc2)Cc2ccccc21.

What is the InChIKey of 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The InChIKey is FKDFQLYKRZIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-20-24(18-37-23-11-9-22(29)10-12-23)27(30-38-20)28(35)32-16-15-31(2)13-6-14-33(26(34)19-36-3)25-8-5-4-7-21(25)17-32/h4-5,7-12H,6,13-19H2,1-3H3.

What are the key properties of 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone has a molecular weight of 524.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).