N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C50H59F7N6O11S — CID 50912815

About N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50912815) has the molecular formula C50H59F7N6O11S and a molecular weight of 1085.11 g/mol. Its IUPAC name is N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50912815
• Molecular Formula: C50H59F7N6O11S
• Molecular Weight: 1085.11 g/mol
• Exact Mass: 1084.39
• IUPAC Name: N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)Cc5ccccc5)c4F)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H57FN6O7S.2C2HF3O2/c1-32(2)44-49-37(30-61-44)45(57)53-23-26-60-46(31-53)16-20-51(21-17-46)28-36-10-6-9-34(41(36)47)14-24-58-25-15-40(56)52(27-33-7-4-3-5-8-33)22-19-48-18-13-35-11-12-38(54)42-43(35)59-29-39(55)50-42;2*3-2(4,5)1(6)7/h3-12,30,32,48,54H,13-29,31H2,1-2H3,(H,50,55);2*(H,6,7)
• InChIKey: XLNHZLRCWLPCES-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 220.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.11
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50912815) is N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)Cc5ccccc5)c4F)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is XLNHZLRCWLPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57FN6O7S.2C2HF3O2/c1-32(2)44-49-37(30-61-44)45(57)53-23-26-60-46(31-53)16-20-51(21-17-46)28-36-10-6-9-34(41(36)47)14-24-58-25-15-40(56)52(27-33-7-4-3-5-8-33)22-19-48-18-13-35-11-12-38(54)42-43(35)59-29-39(55)50-42;2*3-2(4,5)1(6)7/h3-12,30,32,48,54H,13-29,31H2,1-2H3,(H,50,55);2*(H,6,7).

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

N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1085.11 g/mol, XLogP of 7.03, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50912815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).