2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

C25H32N2O4 — CID 110069649

About 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (PubChem CID 110069649) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
• PubChem CID: 110069649
• Molecular Formula: C25H32N2O4
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.24
• IUPAC Name: 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
• SMILES: Cc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)c(C)c1
• InChI: InChI=1S/C25H32N2O4/c1-18-6-8-21(19(2)12-18)15-27-16-22-13-20(14-25(29)30)7-9-23(22)31-11-5-3-4-10-26-24(28)17-27/h6-9,12-13H,3-5,10-11,14-17H2,1-2H3,(H,26,28)(H,29,30)
• InChIKey: FYKHGVDGKWVIMM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The IUPAC name of 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (CID 110069649) is 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

What is the SMILES notation for 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The canonical SMILES for 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is Cc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)c(C)c1.

What is the InChIKey of 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The InChIKey is FYKHGVDGKWVIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18-6-8-21(19(2)12-18)15-27-16-22-13-20(14-25(29)30)7-9-23(22)31-11-5-3-4-10-26-24(28)17-27/h6-9,12-13H,3-5,10-11,14-17H2,1-2H3,(H,26,28)(H,29,30).

What are the key properties of 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is sourced from PubChem (CID 110069649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).