2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

C35H36ClF2N7O3S — CID 166819350

About 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (PubChem CID 166819350) has the molecular formula C35H36ClF2N7O3S and a molecular weight of 708.24 g/mol. Its IUPAC name is 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• PubChem CID: 166819350
• Molecular Formula: C35H36ClF2N7O3S
• Molecular Weight: 708.24 g/mol
• Exact Mass: 707.23
• IUPAC Name: 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CC2C(=O)N(C)c3c(OCC45CCCN4C[C@H](F)C5)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2cc(Cl)sc12)C4
• InChI: InChI=1S/C35H36ClF2N7O3S/c1-20(37)33(46)44-18-27-34(47)41(2)30-29(45(27)16-23(44)7-10-39)24-8-12-42(26-6-3-5-21-13-28(36)49-31(21)26)17-25(24)40-32(30)48-19-35-9-4-11-43(35)15-22(38)14-35/h3,5-6,13,22-23,27H,1,4,7-9,11-12,14-19H2,2H3/t22-,23+,27?,35?/m1/s1
• InChIKey: ARPULKKEAKODFZ-CKYZOGDKSA-N
• XLogP: 5.23
• TPSA: 96.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The IUPAC name of 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (CID 166819350) is 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

What is the SMILES notation for 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The canonical SMILES for 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is C=C(F)C(=O)N1CC2C(=O)N(C)c3c(OCC45CCCN4C[C@H](F)C5)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2cc(Cl)sc12)C4.

What is the InChIKey of 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The InChIKey is ARPULKKEAKODFZ-CKYZOGDKSA-N. The full InChI is InChI=1S/C35H36ClF2N7O3S/c1-20(37)33(46)44-18-27-34(47)41(2)30-29(45(27)16-23(44)7-10-39)24-8-12-42(26-6-3-5-21-13-28(36)49-31(21)26)17-25(24)40-32(30)48-19-35-9-4-11-43(35)15-22(38)14-35/h3,5-6,13,22-23,27H,1,4,7-9,11-12,14-19H2,2H3/t22-,23+,27?,35?/m1/s1.

What are the key properties of 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile has a molecular weight of 708.24 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-15-(2-chloro-1-benzothiophen-7-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-methyl-8-oxo-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is sourced from PubChem (CID 166819350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).