N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C45H46N8O5 — CID 123414352

About N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123414352) has the molecular formula C45H46N8O5 and a molecular weight of 778.91 g/mol. Its IUPAC name is N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123414352
• Molecular Formula: C45H46N8O5
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.36
• IUPAC Name: N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)NC(=O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)CO4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C45H46N8O5/c1-30(2)48-44(54)42-27-50(37-8-3-5-10-39(37)57-42)25-32-14-18-36(19-15-32)53-26-33(23-47-53)41-22-34(29-56-41)49-45(55)43-28-51(38-9-4-6-11-40(38)58-43)24-31-12-16-35(17-13-31)52-21-7-20-46-52/h3-21,23,26,30,34,41-43H,22,24-25,27-29H2,1-2H3,(H,48,54)(H,49,55)
• InChIKey: UMOGRAVJTHCVEZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 128.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123414352) is N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)NC(=O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)CO4)cn3)cc2)c2ccccc2O1.

What is the InChIKey of N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UMOGRAVJTHCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O5/c1-30(2)48-44(54)42-27-50(37-8-3-5-10-39(37)57-42)25-32-14-18-36(19-15-32)53-26-33(23-47-53)41-22-34(29-56-41)49-45(55)43-28-51(38-9-4-6-11-40(38)58-43)24-31-12-16-35(17-13-31)52-21-7-20-46-52/h3-21,23,26,30,34,41-43H,22,24-25,27-29H2,1-2H3,(H,48,54)(H,49,55).

What are the key properties of N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 778.91 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-[[2-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123414352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).