3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

C49H62F3N5O11 — CID 50913832

About 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 50913832) has the molecular formula C49H62F3N5O11 and a molecular weight of 954.05 g/mol. Its IUPAC name is 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 50913832
• Molecular Formula: C49H62F3N5O11
• Molecular Weight: 954.05 g/mol
• Exact Mass: 953.44
• IUPAC Name: 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)Cc4ccc6c(c4)OCO6)CCO5)c3)C3CCCCC3)ccc(O)c2N1
• InChI: InChI=1S/C47H61N5O9.C2HF3O2/c53-39-11-10-37(46-45(39)49-42(54)31-58-46)13-18-48-19-22-52(38-7-2-1-3-8-38)43(55)15-25-57-24-14-34-5-4-6-36(27-34)30-50-20-16-47(17-21-50)32-51(23-26-61-47)44(56)29-35-9-12-40-41(28-35)60-33-59-40;3-2(4,5)1(6)7/h4-6,9-12,27-28,38,48,53H,1-3,7-8,13-26,29-33H2,(H,49,54);(H,6,7)
• InChIKey: LLFRWOWUQYMJTG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 188.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 50913832) is 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)Cc4ccc6c(c4)OCO6)CCO5)c3)C3CCCCC3)ccc(O)c2N1.

What is the InChIKey of 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LLFRWOWUQYMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N5O9.C2HF3O2/c53-39-11-10-37(46-45(39)49-42(54)31-58-46)13-18-48-19-22-52(38-7-2-1-3-8-38)43(55)15-25-57-24-14-34-5-4-6-36(27-34)30-50-20-16-47(17-21-50)32-51(23-26-61-47)44(56)29-35-9-12-40-41(28-35)60-33-59-40;3-2(4,5)1(6)7/h4-6,9-12,27-28,38,48,53H,1-3,7-8,13-26,29-33H2,(H,49,54);(H,6,7).

What are the key properties of 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 954.05 g/mol, XLogP of 5.46, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50913832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).