17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

C205H218F4N34O22 — CID 158902277

IUPAC17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCCN(CC)CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.CN(C)CCCCNCCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCN(C)CC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC[C@@H](N)C5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)CC1.O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4c(cc3oc3c(N5CC6CCCNC6C5)c(F)cc(c1=O)c32)c(=O)c1ccccc14
InChIInChI=1S/C43H53FN8O5.C36H34FN5O4.C34H32N6O3.C32H35FN6O3.C30H31FN4O4.C30H33N5O3/c1-48(2)16-7-6-13-45-15-11-38(53)47-28-12-18-51(26-28)40-33(44)23-31-39-42(40)57-37-24-30-29-9-4-5-10-35(29)56-36(30)25-34(37)52(39)27-32(41(31)54)43(55)46-14-8-17-50-21-19-49(3)20-22-50;37-27-14-25-31-35(32(27)41-17-20-6-5-9-38-28(20)19-41)46-30-16-24-23(21-7-1-2-8-22(21)33(24)43)15-29(30)42(31)18-26(34(25)44)36(45)39-10-13-40-11-3-4-12-40;41-32-25-7-8-28(39-15-9-24(20-39)27-19-35-10-11-36-27)33-31(25)40(21-26(32)34(42)37-12-16-38-13-3-4-14-38)29-17-22-5-1-2-6-23(22)18-30(29)43-33;1-36-13-15-37(16-14-36)11-4-10-35-32(41)24-19-39-26-8-7-20-5-2-3-6-22(20)30(26)42-31-27(39)23(29(24)40)17-25(33)28(31)38-12-9-21(34)18-38;1-3-33(4-2)10-9-32-26-23(31)17-21-27-29(26)39-25-16-20-8-6-5-7-19(20)15-24(25)35(27)18-22(28(21)36)30(37)34-11-13-38-14-12-34;1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h4-5,9-10,23-25,27-28,45H,6-8,11-22,26H2,1-3H3,(H,46,55)(H,47,53);1-2,7-8,14-16,18,20,28,38H,3-6,9-13,17,19H2,(H,39,45);1-2,5-8,10-11,17-19,21,24H,3-4,9,12-16,20H2,(H,37,42);2-3,5-8,17,19,21H,4,9-16,18,34H2,1H3,(H,35,41);5-8,15-18,32H,3-4,9-14H2,1-2H3;3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37)/t28-;;;21-;;/m1..1../s1
InChIKeyJFPDOCNCTQYGAO-GOCJEUSISA-N
MW3586.21 g/mol
LogP25.60
Rot. Bonds46

About 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (PubChem CID 158902277) has the molecular formula C205H218F4N34O22 and a molecular weight of 3586.21 g/mol. Its IUPAC name is 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.

Molecular Properties

Compound Name17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
PubChem CID158902277
Molecular FormulaC205H218F4N34O22
Molecular Weight3586.21 g/mol
Exact Mass3583.69
IUPAC Name17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCCN(CC)CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.CN(C)CCCCNCCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCN(C)CC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC[C@@H](N)C5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)CC1.O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4c(cc3oc3c(N5CC6CCCNC6C5)c(F)cc(c1=O)c32)c(=O)c1ccccc14
InChIInChI=1S/C43H53FN8O5.C36H34FN5O4.C34H32N6O3.C32H35FN6O3.C30H31FN4O4.C30H33N5O3/c1-48(2)16-7-6-13-45-15-11-38(53)47-28-12-18-51(26-28)40-33(44)23-31-39-42(40)57-37-24-30-29-9-4-5-10-35(29)56-36(30)25-34(37)52(39)27-32(41(31)54)43(55)46-14-8-17-50-21-19-49(3)20-22-50;37-27-14-25-31-35(32(27)41-17-20-6-5-9-38-28(20)19-41)46-30-16-24-23(21-7-1-2-8-22(21)33(24)43)15-29(30)42(31)18-26(34(25)44)36(45)39-10-13-40-11-3-4-12-40;41-32-25-7-8-28(39-15-9-24(20-39)27-19-35-10-11-36-27)33-31(25)40(21-26(32)34(42)37-12-16-38-13-3-4-14-38)29-17-22-5-1-2-6-23(22)18-30(29)43-33;1-36-13-15-37(16-14-36)11-4-10-35-32(41)24-19-39-26-8-7-20-5-2-3-6-22(20)30(26)42-31-27(39)23(29(24)40)17-25(33)28(31)38-12-9-21(34)18-38;1-3-33(4-2)10-9-32-26-23(31)17-21-27-29(26)39-25-16-20-8-6-5-7-19(20)15-24(25)35(27)18-22(28(21)36)30(37)34-11-13-38-14-12-34;1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h4-5,9-10,23-25,27-28,45H,6-8,11-22,26H2,1-3H3,(H,46,55)(H,47,53);1-2,7-8,14-16,18,20,28,38H,3-6,9-13,17,19H2,(H,39,45);1-2,5-8,10-11,17-19,21,24H,3-4,9,12-16,20H2,(H,37,42);2-3,5-8,17,19,21H,4,9-16,18,34H2,1H3,(H,35,41);5-8,15-18,32H,3-4,9-14H2,1-2H3;3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37)/t28-;;;21-;;/m1..1../s1
InChIKeyJFPDOCNCTQYGAO-GOCJEUSISA-N
XLogP25.60
TPSA584.39 Ų
H-Bond Donors11
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003586.21
LogP ≤ 525.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The IUPAC name of 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (CID 158902277) is 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.
What is the SMILES notation for 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The canonical SMILES for 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is CCN(CC)CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.CN(C)CCCCNCCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCN(C)CC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC[C@@H](N)C5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)CC1.O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCC(c5cnccn5)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4c(cc3oc3c(N5CC6CCCNC6C5)c(F)cc(c1=O)c32)c(=O)c1ccccc14.
What is the InChIKey of 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The InChIKey is JFPDOCNCTQYGAO-GOCJEUSISA-N. The full InChI is InChI=1S/C43H53FN8O5.C36H34FN5O4.C34H32N6O3.C32H35FN6O3.C30H31FN4O4.C30H33N5O3/c1-48(2)16-7-6-13-45-15-11-38(53)47-28-12-18-51(26-28)40-33(44)23-31-39-42(40)57-37-24-30-29-9-4-5-10-35(29)56-36(30)25-34(37)52(39)27-32(41(31)54)43(55)46-14-8-17-50-21-19-49(3)20-22-50;37-27-14-25-31-35(32(27)41-17-20-6-5-9-38-28(20)19-41)46-30-16-24-23(21-7-1-2-8-22(21)33(24)43)15-29(30)42(31)18-26(34(25)44)36(45)39-10-13-40-11-3-4-12-40;41-32-25-7-8-28(39-15-9-24(20-39)27-19-35-10-11-36-27)33-31(25)40(21-26(32)34(42)37-12-16-38-13-3-4-14-38)29-17-22-5-1-2-6-23(22)18-30(29)43-33;1-36-13-15-37(16-14-36)11-4-10-35-32(41)24-19-39-26-8-7-20-5-2-3-6-22(20)30(26)42-31-27(39)23(29(24)40)17-25(33)28(31)38-12-9-21(34)18-38;1-3-33(4-2)10-9-32-26-23(31)17-21-27-29(26)39-25-16-20-8-6-5-7-19(20)15-24(25)35(27)18-22(28(21)36)30(37)34-11-13-38-14-12-34;1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h4-5,9-10,23-25,27-28,45H,6-8,11-22,26H2,1-3H3,(H,46,55)(H,47,53);1-2,7-8,14-16,18,20,28,38H,3-6,9-13,17,19H2,(H,39,45);1-2,5-8,10-11,17-19,21,24H,3-4,9,12-16,20H2,(H,37,42);2-3,5-8,17,19,21H,4,9-16,18,34H2,1H3,(H,35,41);5-8,15-18,32H,3-4,9-14H2,1-2H3;3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37)/t28-;;;21-;;/m1..1../s1.
What are the key properties of 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide has a molecular weight of 3586.21 g/mol, XLogP of 25.60, 46 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-18-fluoro-11,21-dioxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide;14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;14-[2-(diethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one;17-[(3R)-3-[3-[4-(dimethylamino)butylamino]propanoylamino]pyrrolidin-1-yl]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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;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-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is sourced from PubChem (CID 158902277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).