2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate

C59H53ClF4N10O8S — CID 178152559

About 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate

2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate (PubChem CID 178152559) has the molecular formula C59H53ClF4N10O8S and a molecular weight of 1173.65 g/mol. Its IUPAC name is 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate.

Molecular Properties

• Compound Name: 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate
• PubChem CID: 178152559
• Molecular Formula: C59H53ClF4N10O8S
• Molecular Weight: 1173.65 g/mol
• Exact Mass: 1172.34
• IUPAC Name: 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate
• SMILES: C=C(COC(=O)NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)C2(O)CC)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C59H53ClF4N10O8S/c1-5-59(79)36-16-42-48-34(22-74(42)54(76)35(36)24-80-55(59)77)46-40(10-8-30-28(4)39(63)17-41(67-48)45(30)46)68-57(78)81-23-26(2)53(75)71-13-14-73(27(3)20-71)52-32-15-37(60)44(31-7-9-38(62)50-43(31)33(19-65)51(66)83-50)47(64)49(32)69-56(70-52)82-25-58-11-6-12-72(58)21-29(61)18-58/h7,9,15-17,27,29,40,79H,2,5-6,8,10-14,18,20-25,66H2,1,3-4H3,(H,68,78)
• InChIKey: UCGBQOFEHXBPDF-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 231.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.65
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate?

The IUPAC name of 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate (CID 178152559) is 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate.

What is the SMILES notation for 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate?

The canonical SMILES for 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate is C=C(COC(=O)NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)C2(O)CC)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1.

What is the InChIKey of 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate?

The InChIKey is UCGBQOFEHXBPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53ClF4N10O8S/c1-5-59(79)36-16-42-48-34(22-74(42)54(76)35(36)24-80-55(59)77)46-40(10-8-30-28(4)39(63)17-41(67-48)45(30)46)68-57(78)81-23-26(2)53(75)71-13-14-73(27(3)20-71)52-32-15-37(60)44(31-7-9-38(62)50-43(31)33(19-65)51(66)83-50)47(64)49(32)69-56(70-52)82-25-58-11-6-12-72(58)21-29(61)18-58/h7,9,15-17,27,29,40,79H,2,5-6,8,10-14,18,20-25,66H2,1,3-4H3,(H,68,78).

What are the key properties of 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate?

2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate has a molecular weight of 1173.65 g/mol, XLogP of 8.70, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enyl N-(10-ethyl-18-fluoro-10-hydroxy-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-23-yl)carbamate is sourced from PubChem (CID 178152559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).