8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile

C32H28ClF3N8O2S — CID 171415739

About 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile

8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile (PubChem CID 171415739) has the molecular formula C32H28ClF3N8O2S and a molecular weight of 681.14 g/mol. Its IUPAC name is 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
• PubChem CID: 171415739
• Molecular Formula: C32H28ClF3N8O2S
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.17
• IUPAC Name: 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C#N)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H28ClF3N8O2S/c33-21-8-19-26(25(36)24(21)18-2-3-22(35)27-23(18)20(10-37)28(39)47-27)40-30(45-15-31-4-1-5-44(31)11-17(34)9-31)41-29(19)43-6-7-46-32(14-43)12-42(13-32)16-38/h2-3,8,17H,1,4-7,9,11-15,39H2/t17-,31+/m1/s1
• InChIKey: UWZIAVPBBGJKEI-INZIPBBXSA-N
• XLogP: 5.22
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The IUPAC name of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile (CID 171415739) is 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile.

What is the SMILES notation for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The canonical SMILES for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C#N)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The InChIKey is UWZIAVPBBGJKEI-INZIPBBXSA-N. The full InChI is InChI=1S/C32H28ClF3N8O2S/c33-21-8-19-26(25(36)24(21)18-2-3-22(35)27-23(18)20(10-37)28(39)47-27)40-30(45-15-31-4-1-5-44(31)11-17(34)9-31)41-29(19)43-6-7-46-32(14-43)12-42(13-32)16-38/h2-3,8,17H,1,4-7,9,11-15,39H2/t17-,31+/m1/s1.

What are the key properties of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 681.14 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 171415739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).