N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C47H50N8O6 — CID 123584634

About N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123584634) has the molecular formula C47H50N8O6 and a molecular weight of 822.97 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123584634
• Molecular Formula: C47H50N8O6
• Molecular Weight: 822.97 g/mol
• Exact Mass: 822.39
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cc(C4COCC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)C4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C47H50N8O6/c1-47(2,58)31-48-45(56)43-27-52(39-8-3-5-10-41(39)60-43)24-33-14-18-38(19-15-33)55-26-35(23-50-55)34-22-36(30-59-29-34)51-46(57)44-28-53(40-9-4-6-11-42(40)61-44)25-32-12-16-37(17-13-32)54-21-7-20-49-54/h3-21,23,26,34,36,43-44,58H,22,24-25,27-31H2,1-2H3,(H,48,56)(H,51,57)
• InChIKey: DMEHBVYDTPZFQH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 148.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123584634) is N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cc(C4COCC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)C4)cn3)cc2)c2ccccc2O1.

What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DMEHBVYDTPZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N8O6/c1-47(2,58)31-48-45(56)43-27-52(39-8-3-5-10-41(39)60-43)24-33-14-18-38(19-15-33)55-26-35(23-50-55)34-22-36(30-59-29-34)51-46(57)44-28-53(40-9-4-6-11-42(40)61-44)25-32-12-16-37(17-13-32)54-21-7-20-49-54/h3-21,23,26,34,36,43-44,58H,22,24-25,27-31H2,1-2H3,(H,48,56)(H,51,57).

What are the key properties of N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 822.97 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[5-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]oxan-3-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123584634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).