14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C182H197F5N28O23 — CID 158869570

About 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 158869570) has the molecular formula C182H197F5N28O23 and a molecular weight of 3239.74 g/mol. Its IUPAC name is 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 158869570
• Molecular Formula: C182H197F5N28O23
• Molecular Weight: 3239.74 g/mol
• Exact Mass: 3237.50
• IUPAC Name: 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CCOC(CCCNc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3)OCC.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CC[C@@H](NC(=O)CCN5CCOCC5)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.CN(C)CCCCNCCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC6CCCNC6C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1.O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/2C39H43FN6O6.C35H39FN6O3.C35H41FN4O5.C34H31FN6O3/c1-43(2)13-6-5-11-41-12-9-34(47)42-24-10-14-45(22-24)36-29(40)19-27-35-38(36)52-33-20-26-25-7-3-4-8-31(25)51-32(26)21-30(33)46(35)23-28(37(27)48)39(49)44-15-17-50-18-16-44;1-43(2)12-6-5-11-41-39(49)28-23-46-30-21-32-26(25-7-3-4-8-31(25)51-32)20-33(30)52-38-35(46)27(37(28)48)19-29(40)36(38)45-14-9-24(22-45)42-34(47)10-13-44-15-17-50-18-16-44;1-39-12-14-40(15-13-39)11-5-10-38-35(44)26-20-42-29-16-22-6-2-3-7-23(22)17-30(29)45-34-31(42)25(33(26)43)18-27(36)32(34)41-19-24-8-4-9-37-28(24)21-41;1-4-43-30(44-5-2)13-8-15-37-31-27(36)20-25-32-34(31)45-29-19-23-11-7-6-10-22(23)18-28(29)40(32)21-26(33(25)41)35(42)38-16-14-24-12-9-17-39(24)3;35-26-17-24-30-33(31(26)40-13-7-23(19-40)27-18-36-8-9-37-27)44-29-16-22-6-2-1-5-21(22)15-28(29)41(30)20-25(32(24)42)34(43)38-10-14-39-11-3-4-12-39/h3-4,7-8,19-21,23-24,41H,5-6,9-18,22H2,1-2H3,(H,42,47);3-4,7-8,19-21,23-24H,5-6,9-18,22H2,1-2H3,(H,41,49)(H,42,47);2-3,6-7,16-18,20,24,28,37H,4-5,8-15,19,21H2,1H3,(H,38,44);6-7,10-11,18-21,24,30,37H,4-5,8-9,12-17H2,1-3H3,(H,38,42);1-2,5-6,8-9,15-18,20,23H,3-4,7,10-14,19H2,(H,38,43)/t2*24-;;;/m11.../s1
• InChIKey: JBRBESOVIZBAJX-JVXUJOJVSA-N
• XLogP: 24.38
• TPSA: 511.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 47
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3239.74
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 158869570) is 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CCOC(CCCNc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3)OCC.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CC[C@@H](NC(=O)CCN5CCOCC5)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.CN(C)CCCCNCCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC6CCCNC6C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1.O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is JBRBESOVIZBAJX-JVXUJOJVSA-N. The full InChI is InChI=1S/2C39H43FN6O6.C35H39FN6O3.C35H41FN4O5.C34H31FN6O3/c1-43(2)13-6-5-11-41-12-9-34(47)42-24-10-14-45(22-24)36-29(40)19-27-35-38(36)52-33-20-26-25-7-3-4-8-31(25)51-32(26)21-30(33)46(35)23-28(37(27)48)39(49)44-15-17-50-18-16-44;1-43(2)12-6-5-11-41-39(49)28-23-46-30-21-32-26(25-7-3-4-8-31(25)51-32)20-33(30)52-38-35(46)27(37(28)48)19-29(40)36(38)45-14-9-24(22-45)42-34(47)10-13-44-15-17-50-18-16-44;1-39-12-14-40(15-13-39)11-5-10-38-35(44)26-20-42-29-16-22-6-2-3-7-23(22)17-30(29)45-34-31(42)25(33(26)43)18-27(36)32(34)41-19-24-8-4-9-37-28(24)21-41;1-4-43-30(44-5-2)13-8-15-37-31-27(36)20-25-32-34(31)45-29-19-23-11-7-6-10-22(23)18-28(29)40(32)21-26(33(25)41)35(42)38-16-14-24-12-9-17-39(24)3;35-26-17-24-30-33(31(26)40-13-7-23(19-40)27-18-36-8-9-37-27)44-29-16-22-6-2-1-5-21(22)15-28(29)41(30)20-25(32(24)42)34(43)38-10-14-39-11-3-4-12-39/h3-4,7-8,19-21,23-24,41H,5-6,9-18,22H2,1-2H3,(H,42,47);3-4,7-8,19-21,23-24H,5-6,9-18,22H2,1-2H3,(H,41,49)(H,42,47);2-3,6-7,16-18,20,24,28,37H,4-5,8-15,19,21H2,1H3,(H,38,44);6-7,10-11,18-21,24,30,37H,4-5,8-9,12-17H2,1-3H3,(H,38,42);1-2,5-6,8-9,15-18,20,23H,3-4,7,10-14,19H2,(H,38,43)/t2*24-;;;/m11.../s1.

What are the key properties of 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 3239.74 g/mol, XLogP of 24.38, 47 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4,4-diethoxybutylamino)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;3-[4-(dimethylamino)butylamino]-N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]propanamide;N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-(3-morpholin-4-ylpropanoylamino)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-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 158869570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).