N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C73H78N12O7 — CID 123772787

About N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123772787) has the molecular formula C73H78N12O7 and a molecular weight of 1235.50 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123772787
• Molecular Formula: C73H78N12O7
• Molecular Weight: 1235.50 g/mol
• Exact Mass: 1234.61
• IUPAC Name: N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3O)cc2O1)Cc1ccc2c(c1)OC(C(=O)NC1CCCCC1)CN2Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C73H78N12O7/c1-49(39-53-23-31-62-65(40-53)91-68(72(88)78-55-11-3-2-4-12-55)47-82(62)45-52-21-29-58(30-22-52)85-38-10-35-77-85)42-74-71(87)67-46-81(44-51-19-27-57(28-20-51)84-37-9-34-76-84)63-32-24-54(41-66(63)92-67)59-13-7-14-60(70(59)86)79-73(89)69-48-80(61-15-5-6-16-64(61)90-69)43-50-17-25-56(26-18-50)83-36-8-33-75-83/h5-6,8-10,15-38,40-41,49,55,59-60,67-70,86H,2-4,7,11-14,39,42-48H2,1H3,(H,74,87)(H,78,88)(H,79,89)
• InChIKey: HABBZEISBHLJLM-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 198.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.50
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123772787) is N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3O)cc2O1)Cc1ccc2c(c1)OC(C(=O)NC1CCCCC1)CN2Cc1ccc(-n2cccn2)cc1.

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

The InChIKey is HABBZEISBHLJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78N12O7/c1-49(39-53-23-31-62-65(40-53)91-68(72(88)78-55-11-3-2-4-12-55)47-82(62)45-52-21-29-58(30-22-52)85-38-10-35-77-85)42-74-71(87)67-46-81(44-51-19-27-57(28-20-51)84-37-9-34-76-84)63-32-24-54(41-66(63)92-67)59-13-7-14-60(70(59)86)79-73(89)69-48-80(61-15-5-6-16-64(61)90-69)43-50-17-25-56(26-18-50)83-36-8-33-75-83/h5-6,8-10,15-38,40-41,49,55,59-60,67-70,86H,2-4,7,11-14,39,42-48H2,1H3,(H,74,87)(H,78,88)(H,79,89).

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

N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 1235.50 g/mol, XLogP of 9.80, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(cyclohexylcarbamoyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-methylpropyl]-7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123772787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).