ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate

C27H29FN6O7S — CID 171485526

About ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate

ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate (PubChem CID 171485526) has the molecular formula C27H29FN6O7S and a molecular weight of 600.63 g/mol. Its IUPAC name is ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate.

Molecular Properties

• Compound Name: ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate
• PubChem CID: 171485526
• Molecular Formula: C27H29FN6O7S
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.18
• IUPAC Name: ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate
• SMILES: CCOS(=O)(=O)N(C)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4CC(=O)C5(CCNCC5)C4)c(=O)c3c2O)c1C#N
• InChI: InChI=1S/C27H29FN6O7S/c1-3-40-42(38,39)33(2)32-19-5-4-18(28)25(17(19)14-29)41-21-7-6-20-23(24(21)36)26(37)34(15-31-20)16-12-22(35)27(13-16)8-10-30-11-9-27/h4-7,15-16,30,32,36H,3,8-13H2,1-2H3/t16-/m0/s1
• InChIKey: SRPXANKHNNMCGJ-INIZCTEOSA-N
• XLogP: 2.72
• TPSA: 175.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate?

The IUPAC name of ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate (CID 171485526) is ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate.

What is the SMILES notation for ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate?

The canonical SMILES for ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate is CCOS(=O)(=O)N(C)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4CC(=O)C5(CCNCC5)C4)c(=O)c3c2O)c1C#N.

What is the InChIKey of ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate?

The InChIKey is SRPXANKHNNMCGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29FN6O7S/c1-3-40-42(38,39)33(2)32-19-5-4-18(28)25(17(19)14-29)41-21-7-6-20-23(24(21)36)26(37)34(15-31-20)16-12-22(35)27(13-16)8-10-30-11-9-27/h4-7,15-16,30,32,36H,3,8-13H2,1-2H3/t16-/m0/s1.

What are the key properties of ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate?

ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate has a molecular weight of 600.63 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate is sourced from PubChem (CID 171485526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).