7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C48H44N8O6 — CID 123409781

About 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123409781) has the molecular formula C48H44N8O6 and a molecular weight of 828.93 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123409781
• Molecular Formula: C48H44N8O6
• Molecular Weight: 828.93 g/mol
• Exact Mass: 828.34
• IUPAC Name: 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc3c(c2)OC(C(=O)NC2CCOC2)CN3Cc2ccc(-n3cccn3)cc2)c1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C48H44N8O6/c57-46-38(6-3-7-39(46)52-48(59)45-30-53(40-8-1-2-9-42(40)61-45)27-32-10-15-36(16-11-32)55-23-4-21-49-55)34-14-19-41-43(26-34)62-44(47(58)51-35-20-25-60-31-35)29-54(41)28-33-12-17-37(18-13-33)56-24-5-22-50-56/h1-19,21-24,26,35,44-45,57H,20,25,27-31H2,(H,51,58)(H,52,59)
• InChIKey: JSWPOHZTQQKTKV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 148.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123409781) is 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1cccc(-c2ccc3c(c2)OC(C(=O)NC2CCOC2)CN3Cc2ccc(-n3cccn3)cc2)c1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.

What is the InChIKey of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is JSWPOHZTQQKTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N8O6/c57-46-38(6-3-7-39(46)52-48(59)45-30-53(40-8-1-2-9-42(40)61-45)27-32-10-15-36(16-11-32)55-23-4-21-49-55)34-14-19-41-43(26-34)62-44(47(58)51-35-20-25-60-31-35)29-54(41)28-33-12-17-37(18-13-33)56-24-5-22-50-56/h1-19,21-24,26,35,44-45,57H,20,25,27-31H2,(H,51,58)(H,52,59).

What are the key properties of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 828.93 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]phenyl]-N-(oxolan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123409781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).