4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

C36H36F6N6O2S — CID 177072919

About 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (PubChem CID 177072919) has the molecular formula C36H36F6N6O2S and a molecular weight of 730.78 g/mol. Its IUPAC name is 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• PubChem CID: 177072919
• Molecular Formula: C36H36F6N6O2S
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.25
• IUPAC Name: 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CCNCC6)CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H36F6N6O2S/c1-44-29-26-21(3-4-24(38)30(26)51-31(29)43)25-23(36(40,41)42)15-22-28(27(25)39)46-33(49-18-35-7-2-14-48(35)17-19(37)16-35)47-32(22)50-20-5-8-34(9-6-20)10-12-45-13-11-34/h3-4,15,19-20,45H,2,5-14,16-18,43H2
• InChIKey: COZTWIWUJXOFGF-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 89.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The IUPAC name of 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (CID 177072919) is 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

What is the SMILES notation for 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The canonical SMILES for 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CCNCC6)CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The InChIKey is COZTWIWUJXOFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N6O2S/c1-44-29-26-21(3-4-24(38)30(26)51-31(29)43)25-23(36(40,41)42)15-22-28(27(25)39)46-33(49-18-35-7-2-14-48(35)17-19(37)16-35)47-32(22)50-20-5-8-34(9-6-20)10-12-45-13-11-34/h3-4,15,19-20,45H,2,5-14,16-18,43H2.

What are the key properties of 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine has a molecular weight of 730.78 g/mol, XLogP of 8.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azaspiro[5.5]undecan-9-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is sourced from PubChem (CID 177072919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).