3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate

C57H54ClF4N11O7S — CID 178152651

About 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate

3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate (PubChem CID 178152651) has the molecular formula C57H54ClF4N11O7S and a molecular weight of 1148.64 g/mol. Its IUPAC name is 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate.

Molecular Properties

• Compound Name: 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate
• PubChem CID: 178152651
• Molecular Formula: C57H54ClF4N11O7S
• Molecular Weight: 1148.64 g/mol
• Exact Mass: 1147.36
• IUPAC Name: 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate
• SMILES: C=C(C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1)C(C)OC(=O)Nc1cc2c(CN)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COCC2(O)CC
• InChI: InChI=1S/C57H54ClF4N11O7S/c1-5-57(77)25-78-23-36-37(57)15-43-47-35(22-73(43)53(36)75)33(18-63)31-14-42(40(61)16-41(31)66-47)67-55(76)80-28(4)27(3)52(74)70-11-12-72(26(2)20-70)51-32-13-38(58)45(30-7-8-39(60)49-44(30)34(19-64)50(65)81-49)46(62)48(32)68-54(69-51)79-24-56-9-6-10-71(56)21-29(59)17-56/h7-8,13-16,26,28-29,77H,3,5-6,9-12,17-18,20-25,63,65H2,1-2,4H3,(H,67,76)
• InChIKey: VFOSMJWCWDJTPP-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 240.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.64
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	4
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 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate?

The IUPAC name of 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate (CID 178152651) is 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate.

What is the SMILES notation for 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate?

The canonical SMILES for 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate is C=C(C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1)C(C)OC(=O)Nc1cc2c(CN)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COCC2(O)CC.

What is the InChIKey of 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate?

The InChIKey is VFOSMJWCWDJTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54ClF4N11O7S/c1-5-57(77)25-78-23-36-37(57)15-43-47-35(22-73(43)53(36)75)33(18-63)31-14-42(40(61)16-41(31)66-47)67-55(76)80-28(4)27(3)52(74)70-11-12-72(26(2)20-70)51-32-13-38(58)45(30-7-8-39(60)49-44(30)34(19-64)50(65)81-49)46(62)48(32)68-54(69-51)79-24-56-9-6-10-71(56)21-29(59)17-56/h7-8,13-16,26,28-29,77H,3,5-6,9-12,17-18,20-25,63,65H2,1-2,4H3,(H,67,76).

What are the key properties of 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate?

3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate has a molecular weight of 1148.64 g/mol, XLogP of 8.55, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]but-3-en-2-yl N-[10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]carbamate is sourced from PubChem (CID 178152651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).