7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C23H28N4O4 — CID 110220413

About 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 110220413) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
• PubChem CID: 110220413
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
• SMILES: COc1ccc2c(c1)OC1(CC3CCC1CC3C(=O)NCCn1nccc1C)NC2=O
• InChI: InChI=1S/C23H28N4O4/c1-14-7-8-25-27(14)10-9-24-21(28)19-11-16-4-3-15(19)13-23(16)26-22(29)18-6-5-17(30-2)12-20(18)31-23/h5-8,12,15-16,19H,3-4,9-11,13H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: XOGIDKJYJQWPAE-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The IUPAC name of 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 110220413) is 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

What is the SMILES notation for 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The canonical SMILES for 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc2c(c1)OC1(CC3CCC1CC3C(=O)NCCn1nccc1C)NC2=O.

What is the InChIKey of 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The InChIKey is XOGIDKJYJQWPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-7-8-25-27(14)10-9-24-21(28)19-11-16-4-3-15(19)13-23(16)26-22(29)18-6-5-17(30-2)12-20(18)31-23/h5-8,12,15-16,19H,3-4,9-11,13H2,1-2H3,(H,24,28)(H,26,29).

What are the key properties of 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 110220413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).