2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

C22H24N4O6 — CID 73134217

About 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (PubChem CID 73134217) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
• PubChem CID: 73134217
• Molecular Formula: C22H24N4O6
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C22H24N4O6/c27-19(12-32-13-20(28)29)25-9-14-8-15(11-25)18-7-6-17(21(30)26(18)10-14)24-22(31)23-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,28,29)(H2,23,24,31)
• InChIKey: SFLMJEFGDOGTHR-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (CID 73134217) is 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2.

What is the InChIKey of 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The InChIKey is SFLMJEFGDOGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c27-19(12-32-13-20(28)29)25-9-14-8-15(11-25)18-7-6-17(21(30)26(18)10-14)24-22(31)23-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,28,29)(H2,23,24,31).

What are the key properties of 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid has a molecular weight of 440.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is sourced from PubChem (CID 73134217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).