(2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate

C36H33ClF2N8O5S — CID 177000580

About (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 177000580) has the molecular formula C36H33ClF2N8O5S and a molecular weight of 763.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate
• PubChem CID: 177000580
• Molecular Formula: C36H33ClF2N8O5S
• Molecular Weight: 763.23 g/mol
• Exact Mass: 762.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)ON6C(=O)CCC6=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H33ClF2N8O5S/c37-22-15-20-29(28(39)27(22)19-3-4-23(38)30-26(19)21(16-40)31(41)53-30)42-33(51-18-36-7-1-11-45(36)12-2-8-36)43-32(20)44-13-9-35(17-44)10-14-46(35)34(50)52-47-24(48)5-6-25(47)49/h3-4,15H,1-2,5-14,17-18,41H2
• InChIKey: VKJOETNLPVUQCH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 158.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.23
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 177000580) is (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)ON6C(=O)CCC6=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The InChIKey is VKJOETNLPVUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF2N8O5S/c37-22-15-20-29(28(39)27(22)19-3-4-23(38)30-26(19)21(16-40)31(41)53-30)42-33(51-18-36-7-1-11-45(36)12-2-8-36)43-32(20)44-13-9-35(17-44)10-14-46(35)34(50)52-47-24(48)5-6-25(47)49/h3-4,15H,1-2,5-14,17-18,41H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 763.23 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 177000580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).