1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C66H62ClF4N11O11S — CID 178152930

About 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 178152930) has the molecular formula C66H62ClF4N11O11S and a molecular weight of 1328.80 g/mol. Its IUPAC name is 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 178152930
• Molecular Formula: C66H62ClF4N11O11S
• Molecular Weight: 1328.80 g/mol
• Exact Mass: 1327.40
• IUPAC Name: 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: C=C(COC(=O)N1CCC[C@H]1C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C66H62ClF4N11O11S/c1-5-66(40-19-47-54-38(25-82(47)60(86)39(40)28-90-62(66)88)52-44(74-48(84)26-83)12-10-34-32(4)43(70)20-45(75-54)51(34)52)93-61(87)46-8-6-15-81(46)64(89)91-27-30(2)59(85)78-16-17-80(31(3)23-78)58-36-18-41(67)50(35-9-11-42(69)56-49(35)37(22-72)57(73)94-56)53(71)55(36)76-63(77-58)92-29-65-13-7-14-79(65)24-33(68)21-65/h9,11,18-20,31,33,44,46,83H,2,5-8,10,12-17,21,23-29,73H2,1,3-4H3,(H,74,84)/t31-,33+,44-,46-,65-,66-/m0/s1
• InChIKey: QZJBRDXIIOMWPW-ZXUYDIBTSA-N
• XLogP: 8.23
• TPSA: 277.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 178152930) is 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate is C=C(COC(=O)N1CCC[C@H]1C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is QZJBRDXIIOMWPW-ZXUYDIBTSA-N. The full InChI is InChI=1S/C66H62ClF4N11O11S/c1-5-66(40-19-47-54-38(25-82(47)60(86)39(40)28-90-62(66)88)52-44(74-48(84)26-83)12-10-34-32(4)43(70)20-45(75-54)51(34)52)93-61(87)46-8-6-15-81(46)64(89)91-27-30(2)59(85)78-16-17-80(31(3)23-78)58-36-18-41(67)50(35-9-11-42(69)56-49(35)37(22-72)57(73)94-56)53(71)55(36)76-63(77-58)92-29-65-13-7-14-79(65)24-33(68)21-65/h9,11,18-20,31,33,44,46,83H,2,5-8,10,12-17,21,23-29,73H2,1,3-4H3,(H,74,84)/t31-,33+,44-,46-,65-,66-/m0/s1.

What are the key properties of 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1328.80 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[(3S)-4-[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]-3-methylpiperazine-1-carbonyl]prop-2-enyl] 2-O-[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 178152930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).