About 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide
18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide (PubChem CID 157470332) has the molecular formula C150H165F4N25O18
and a molecular weight of 2682.12 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide.
Frequently Asked Questions
What is the IUPAC name of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide?
The IUPAC name of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide (CID 157470332) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide.
What is the SMILES notation for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide?
The canonical SMILES for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide is CN1CCCC1CCNC(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.CN1CCCC1CCNCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCCCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCCC1CCNCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(NCCCN5CCOCC5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)CC1.
What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide?
The InChIKey is BUYOFDVAYRPTLA-BRBDSECWSA-N. The full InChI is InChI=1S/C41H43FN8O5.C40H43FN6O5.C35H41FN6O4.C34H38FN5O4/c1-47-14-4-6-26(47)9-12-43-21-36(51)46-25-10-16-49(22-25)38-31(42)18-29-37-40(38)55-35-19-28-27-7-2-3-8-33(27)54-34(28)20-32(35)50(37)23-30(39(29)52)41(53)45-11-5-15-48-17-13-44-24-48;1-44-14-7-8-25(44)11-13-42-21-35(48)43-24-12-17-46(22-24)37-30(41)18-28-36-39(37)52-34-19-27-26-9-3-4-10-32(26)51-33(27)20-31(34)47(36)23-29(38(28)49)40(50)45-15-5-2-6-16-45;1-39-14-16-40(17-15-39)12-5-11-38-35(44)27-23-42-29-9-8-24-6-2-3-7-25(24)33(29)46-34-30(28(36)22-26(31(34)42)32(27)43)37-10-4-13-41-18-20-45-21-19-41;1-38-14-4-7-23(38)11-13-37-34(42)26-21-40-28-10-9-22-6-2-3-8-24(22)32(28)44-33-29(27(35)20-25(30(33)40)31(26)41)36-12-5-15-39-16-18-43-19-17-39/h2-3,7-8,13,17-20,23-26,43H,4-6,9-12,14-16,21-22H2,1H3,(H,45,53)(H,46,51);3-4,9-10,18-20,23-25,42H,2,5-8,11-17,21-22H2,1H3,(H,43,48);2-3,6-9,22-23,37H,4-5,10-21H2,1H3,(H,38,44);2-3,6,8-10,20-21,23,36H,4-5,7,11-19H2,1H3,(H,37,42)/t25-,26?;24-,25?;;/m11../s1.
What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide?
18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide has a molecular weight of 2682.12 g/mol, XLogP of 19.08, 39 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide;15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide;N-[(3R)-1-[18-fluoro-21-oxo-22-(piperidine-1-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetamide is sourced from PubChem (CID 157470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).