6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile

C46H47F2N11O5S — CID 177011831

About 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile

6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile (PubChem CID 177011831) has the molecular formula C46H47F2N11O5S and a molecular weight of 904.02 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile
• PubChem CID: 177011831
• Molecular Formula: C46H47F2N11O5S
• Molecular Weight: 904.02 g/mol
• Exact Mass: 903.35
• IUPAC Name: 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CC4(CC(N5CCC6(CC5)CC(n5cnc7ccc(Oc8c(F)ccc(NSN9CC%10CC%10C9)c8C#N)cc7c5=O)CO6)C4)C3)cc21
• InChI: InChI=1S/C46H47F2N11O5S/c1-54-38-15-39(35(48)14-32(38)42(52-54)58-9-6-40(60)51-44(58)62)56-23-45(24-56)16-28(17-45)55-10-7-46(8-11-55)18-29(22-63-46)59-25-50-36-4-2-30(13-31(36)43(59)61)64-41-33(19-49)37(5-3-34(41)47)53-65-57-20-26-12-27(26)21-57/h2-5,13-15,25-29,53H,6-12,16-18,20-24H2,1H3,(H,51,60,62)
• InChIKey: DHIFVJDSHHQUOP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile?

The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile (CID 177011831) is 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile.

What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile?

The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CC4(CC(N5CCC6(CC5)CC(n5cnc7ccc(Oc8c(F)ccc(NSN9CC%10CC%10C9)c8C#N)cc7c5=O)CO6)C4)C3)cc21.

What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile?

The InChIKey is DHIFVJDSHHQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F2N11O5S/c1-54-38-15-39(35(48)14-32(38)42(52-54)58-9-6-40(60)51-44(58)62)56-23-45(24-56)16-28(17-45)55-10-7-46(8-11-55)18-29(22-63-46)59-25-50-36-4-2-30(13-31(36)43(59)61)64-41-33(19-49)37(5-3-34(41)47)53-65-57-20-26-12-27(26)21-57/h2-5,13-15,25-29,53H,6-12,16-18,20-24H2,1H3,(H,51,60,62).

What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile?

6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile has a molecular weight of 904.02 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)-2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile is sourced from PubChem (CID 177011831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).