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

C71H74N12O9 — CID 126494618

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

N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494618) has the molecular formula C71H74N12O9 and a molecular weight of 1239.45 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-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-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 126494618
• Molecular Formula: C71H74N12O9
• Molecular Weight: 1239.45 g/mol
• Exact Mass: 1238.57
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7nccc7C7COCC(NC(=O)C8CN(Cc9ccc(-n%10cccn%10)cc9)c9ccccc9O8)C7)cc6)c6ccccc6O5)CCO4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C71H74N12O9/c1-71(2,87)46-72-68(84)65-41-78(58-10-3-6-13-61(58)90-65)37-48-18-24-55(25-19-48)82-40-51(36-75-82)64-35-52(29-33-89-64)76-69(85)66-42-80(59-11-4-7-14-62(59)91-66)39-49-20-26-56(27-21-49)83-57(28-31-74-83)50-34-53(45-88-44-50)77-70(86)67-43-79(60-12-5-8-15-63(60)92-67)38-47-16-22-54(23-17-47)81-32-9-30-73-81/h3-28,30-32,36,40,50,52-53,64-67,87H,29,33-35,37-39,41-46H2,1-2H3,(H,72,84)(H,76,85)(H,77,86)
• InChIKey: ZUNHJASDQJGOGR-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 216.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.45
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-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-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494618) is N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-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-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-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-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7nccc7C7COCC(NC(=O)C8CN(Cc9ccc(-n%10cccn%10)cc9)c9ccccc9O8)C7)cc6)c6ccccc6O5)CCO4)cn3)cc2)c2ccccc2O1.

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

The InChIKey is ZUNHJASDQJGOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74N12O9/c1-71(2,87)46-72-68(84)65-41-78(58-10-3-6-13-61(58)90-65)37-48-18-24-55(25-19-48)82-40-51(36-75-82)64-35-52(29-33-89-64)76-69(85)66-42-80(59-11-4-7-14-62(59)91-66)39-49-20-26-56(27-21-49)83-57(28-31-74-83)50-34-53(45-88-44-50)77-70(86)67-43-79(60-12-5-8-15-63(60)92-67)38-47-16-22-54(23-17-47)81-32-9-30-73-81/h3-28,30-32,36,40,50,52-53,64-67,87H,29,33-35,37-39,41-46H2,1-2H3,(H,72,84)(H,76,85)(H,77,86).

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

N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 1239.45 g/mol, XLogP of 8.16, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-4-[[4-[4-[4-[[4-[[4-[5-[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-carbonyl]amino]oxan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).