tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C31H36FN7O9S — CID 166168905

About tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166168905) has the molecular formula C31H36FN7O9S and a molecular weight of 701.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 166168905
• Molecular Formula: C31H36FN7O9S
• Molecular Weight: 701.73 g/mol
• Exact Mass: 701.23
• IUPAC Name: tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(=O)c3c2[N+](=O)[O-])c1C#N
• InChI: InChI=1S/C31H36FN7O9S/c1-6-36(5)49(44,45)35-22-8-7-21(32)27(20(22)16-33)47-24-10-9-23-25(26(24)39(42)43)28(40)38(18-34-23)19-15-31(46-17-19)11-13-37(14-12-31)29(41)48-30(2,3)4/h7-10,18-19,35H,6,11-15,17H2,1-5H3/t19-/m1/s1
• InChIKey: KMILFONRQITMLA-LJQANCHMSA-N
• XLogP: 4.45
• TPSA: 199.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.73
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166168905) is tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(=O)c3c2[N+](=O)[O-])c1C#N.

What is the InChIKey of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is KMILFONRQITMLA-LJQANCHMSA-N. The full InChI is InChI=1S/C31H36FN7O9S/c1-6-36(5)49(44,45)35-22-8-7-21(32)27(20(22)16-33)47-24-10-9-23-25(26(24)39(42)43)28(40)38(18-34-23)19-15-31(46-17-19)11-13-37(14-12-31)29(41)48-30(2,3)4/h7-10,18-19,35H,6,11-15,17H2,1-5H3/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 701.73 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166168905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).