4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C44H50F2N6O8 — CID 123304522

About 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123304522) has the molecular formula C44H50F2N6O8 and a molecular weight of 828.91 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123304522
• Molecular Formula: C44H50F2N6O8
• Molecular Weight: 828.91 g/mol
• Exact Mass: 828.37
• IUPAC Name: 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(CN2CC(C(=O)NC3CCCC(c4ccc5c(c4)OC(C(=O)NC4CCCCC4O)CN5Cc4ccc(=O)n(C(F)F)c4)C3O)Oc3ccccc32)cn1
• InChI: InChI=1S/C44H50F2N6O8/c1-58-39-17-13-26(20-47-39)21-50-24-37(59-35-12-5-3-10-32(35)50)43(57)49-31-9-6-7-29(41(31)55)28-15-16-33-36(19-28)60-38(42(56)48-30-8-2-4-11-34(30)53)25-51(33)22-27-14-18-40(54)52(23-27)44(45)46/h3,5,10,12-20,23,29-31,34,37-38,41,44,53,55H,2,4,6-9,11,21-22,24-25H2,1H3,(H,48,56)(H,49,57)
• InChIKey: YXKQIZPXVWUOJY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 167.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.91
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123304522) is 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CN2CC(C(=O)NC3CCCC(c4ccc5c(c4)OC(C(=O)NC4CCCCC4O)CN5Cc4ccc(=O)n(C(F)F)c4)C3O)Oc3ccccc32)cn1.

What is the InChIKey of 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is YXKQIZPXVWUOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N6O8/c1-58-39-17-13-26(20-47-39)21-50-24-37(59-35-12-5-3-10-32(35)50)43(57)49-31-9-6-7-29(41(31)55)28-15-16-33-36(19-28)60-38(42(56)48-30-8-2-4-11-34(30)53)25-51(33)22-27-14-18-40(54)52(23-27)44(45)46/h3,5,10,12-20,23,29-31,34,37-38,41,44,53,55H,2,4,6-9,11,21-22,24-25H2,1H3,(H,48,56)(H,49,57).

What are the key properties of 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 828.91 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123304522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).