7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C75H75FN12O8 — CID 123869879

About 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123869879) has the molecular formula C75H75FN12O8 and a molecular weight of 1291.50 g/mol. Its IUPAC name is 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123869879
• Molecular Formula: C75H75FN12O8
• Molecular Weight: 1291.50 g/mol
• Exact Mass: 1290.58
• IUPAC Name: 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccc(-c6cccc(OCCNC(=O)C7CN(Cc8ccc(-n9cccn9)cc8)c8ccccc8O7)c6F)cc5O4)C3O)cc2O1
• InChI: InChI=1S/C75H75FN12O8/c1-49(2)42-78-74(91)69-47-84(44-51-18-26-56(27-19-51)87-37-8-33-80-87)63-31-23-54(41-67(63)95-69)59-11-5-12-60(72(59)89)82-75(92)70-48-85(45-52-20-28-57(29-21-52)88-38-9-34-81-88)62-30-22-53(40-66(62)96-70)58-10-6-15-65(71(58)76)93-39-35-77-73(90)68-46-83(61-13-3-4-14-64(61)94-68)43-50-16-24-55(25-17-50)86-36-7-32-79-86/h3-4,6-10,13-34,36-38,40-41,49,59-60,68-70,72,89H,5,11-12,35,39,42-48H2,1-2H3,(H,77,90)(H,78,91)(H,82,92)
• InChIKey: FXDWDWSGAZMAMV-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 207.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.50
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123869879) is 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccc(-c6cccc(OCCNC(=O)C7CN(Cc8ccc(-n9cccn9)cc8)c8ccccc8O7)c6F)cc5O4)C3O)cc2O1.

What is the InChIKey of 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is FXDWDWSGAZMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H75FN12O8/c1-49(2)42-78-74(91)69-47-84(44-51-18-26-56(27-19-51)87-37-8-33-80-87)63-31-23-54(41-67(63)95-69)59-11-5-12-60(72(59)89)82-75(92)70-48-85(45-52-20-28-57(29-21-52)88-38-9-34-81-88)62-30-22-53(40-66(62)96-70)58-10-6-15-65(71(58)76)93-39-35-77-73(90)68-46-83(61-13-3-4-14-64(61)94-68)43-50-16-24-55(25-17-50)86-36-7-32-79-86/h3-4,6-10,13-34,36-38,40-41,49,59-60,68-70,72,89H,5,11-12,35,39,42-48H2,1-2H3,(H,77,90)(H,78,91)(H,82,92).

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

7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 1291.50 g/mol, XLogP of 10.13, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[7-[2-fluoro-3-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-(2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123869879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).