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]-N-(2,2,2-trifluoroethyl)propanamide

C41H52F4N6O7S — CID 58168581

About 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]-N-(2,2,2-trifluoroethyl)propanamide

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]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58168581) has the molecular formula C41H52F4N6O7S and a molecular weight of 848.96 g/mol. Its IUPAC name is 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]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 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]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 58168581
• Molecular Formula: C41H52F4N6O7S
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.36
• IUPAC Name: 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]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)CC(F)(F)F)c4F)CC3)C2)cs1
• InChI: InChI=1S/C41H52F4N6O7S/c1-27(2)38-47-31(24-59-38)39(55)51-18-21-58-40(25-51)11-15-49(16-12-40)22-30-5-3-4-28(35(30)42)9-19-56-20-10-34(54)50(26-41(43,44)45)17-14-46-13-8-29-6-7-32(52)36-37(29)57-23-33(53)48-36/h3-7,24,27,46,52H,8-23,25-26H2,1-2H3,(H,48,53)
• InChIKey: IYKYUVAMEBLZQT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 145.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[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]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 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]-N-(2,2,2-trifluoroethyl)propanamide (CID 58168581) is 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]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 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]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 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]-N-(2,2,2-trifluoroethyl)propanamide is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)CC(F)(F)F)c4F)CC3)C2)cs1.

What is the InChIKey of 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]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is IYKYUVAMEBLZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F4N6O7S/c1-27(2)38-47-31(24-59-38)39(55)51-18-21-58-40(25-51)11-15-49(16-12-40)22-30-5-3-4-28(35(30)42)9-19-56-20-10-34(54)50(26-41(43,44)45)17-14-46-13-8-29-6-7-32(52)36-37(29)57-23-33(53)48-36/h3-7,24,27,46,52H,8-23,25-26H2,1-2H3,(H,48,53).

What are the key properties of 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]-N-(2,2,2-trifluoroethyl)propanamide?

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]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 848.96 g/mol, XLogP of 5.12, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58168581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).