methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate

C22H22N4O4 — CID 118123983

About methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate

methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate (PubChem CID 118123983) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
• PubChem CID: 118123983
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C22H22N4O4/c1-29-21(27)13-23-22(28)20-15-25(18-5-2-3-6-19(18)30-20)14-16-7-9-17(10-8-16)26-12-4-11-24-26/h2-12,20H,13-15H2,1H3,(H,23,28)
• InChIKey: DZBOBAAZCOADNE-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate (CID 118123983) is methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.

What is the InChIKey of methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?

The InChIKey is DZBOBAAZCOADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-21(27)13-23-22(28)20-15-25(18-5-2-3-6-19(18)30-20)14-16-7-9-17(10-8-16)26-12-4-11-24-26/h2-12,20H,13-15H2,1H3,(H,23,28).

What are the key properties of methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?

methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate has a molecular weight of 406.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 118123983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).