(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]

C133H136F8N36O12 — CID 162058660

IUPAC(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]
SMILESC=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC2(CCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)CCOc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CCC[C@@H]2Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2c1ccccc1
InChIInChI=1S/C25H23FN6O2.C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C21H23FN6O2.C20H21FN6O2/c1-15-13-34-25-18(8-19(26)9-27-25)11-31-21(17-6-4-3-5-7-17)14-33-22-12-32-23(30-24(22)31)20(10-28-32)16(2)29-15;1-14-11-31-19-10-30-20-18(8-27-30)15(2)26-12-23(4-3-5-23)13-32-22-16(6-17(24)7-25-22)9-29(14)21(19)28-20;1-12-8-32-17-7-31-18-16(5-27-31)13(2)29-21(9-22(24,25)10-21)11-33-20-14(3-15(23)4-26-20)6-30(12)19(17)28-18;1-12-11-30-19-10-29-20-16(8-25-29)13(2)26-17-4-3-5-18(17)31-22-14(6-15(23)7-24-22)9-28(12)21(19)27-20;1-12-4-5-29-21-15(6-16(22)7-23-21)9-27-13(2)11-30-18-10-28-19(26-20(18)27)17(8-24-28)14(3)25-12;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h3-10,12,15,21,29H,2,11,13-14H2,1H3;6-8,10,14,26H,2-5,9,11-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;6-8,10,12-13,25H,3-5,9,11H2,1-2H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t15-,21+;14-;12-;12-,17-,18+;12-,13+;11-,12+/m111100/s1
InChIKeyYZNIYKFNISSVQE-HBFFZSASSA-N
MW2582.77 g/mol
LogP18.19
Rot. Bonds1

About (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]

(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] (PubChem CID 162058660) has the molecular formula C133H136F8N36O12 and a molecular weight of 2582.77 g/mol. Its IUPAC name is (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane].

Molecular Properties

Compound Name(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]
PubChem CID162058660
Molecular FormulaC133H136F8N36O12
Molecular Weight2582.77 g/mol
Exact Mass2581.10
IUPAC Name(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]
SMILESC=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC2(CCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)CCOc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CCC[C@@H]2Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2c1ccccc1
InChIInChI=1S/C25H23FN6O2.C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C21H23FN6O2.C20H21FN6O2/c1-15-13-34-25-18(8-19(26)9-27-25)11-31-21(17-6-4-3-5-7-17)14-33-22-12-32-23(30-24(22)31)20(10-28-32)16(2)29-15;1-14-11-31-19-10-30-20-18(8-27-30)15(2)26-12-23(4-3-5-23)13-32-22-16(6-17(24)7-25-22)9-29(14)21(19)28-20;1-12-8-32-17-7-31-18-16(5-27-31)13(2)29-21(9-22(24,25)10-21)11-33-20-14(3-15(23)4-26-20)6-30(12)19(17)28-18;1-12-11-30-19-10-29-20-16(8-25-29)13(2)26-17-4-3-5-18(17)31-22-14(6-15(23)7-24-22)9-28(12)21(19)27-20;1-12-4-5-29-21-15(6-16(22)7-23-21)9-27-13(2)11-30-18-10-28-19(26-20(18)27)17(8-24-28)14(3)25-12;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h3-10,12,15,21,29H,2,11,13-14H2,1H3;6-8,10,14,26H,2-5,9,11-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;6-8,10,12-13,25H,3-5,9,11H2,1-2H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t15-,21+;14-;12-;12-,17-,18+;12-,13+;11-,12+/m111100/s1
InChIKeyYZNIYKFNISSVQE-HBFFZSASSA-N
XLogP18.19
TPSA460.86 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds1
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002582.77
LogP ≤ 518.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]?
The IUPAC name of (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] (CID 162058660) is (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane].
What is the SMILES notation for (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]?
The canonical SMILES for (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] is C=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC2(CCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)CCOc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CCC[C@@H]2Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2c1ccccc1.
What is the InChIKey of (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]?
The InChIKey is YZNIYKFNISSVQE-HBFFZSASSA-N. The full InChI is InChI=1S/C25H23FN6O2.C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C21H23FN6O2.C20H21FN6O2/c1-15-13-34-25-18(8-19(26)9-27-25)11-31-21(17-6-4-3-5-7-17)14-33-22-12-32-23(30-24(22)31)20(10-28-32)16(2)29-15;1-14-11-31-19-10-30-20-18(8-27-30)15(2)26-12-23(4-3-5-23)13-32-22-16(6-17(24)7-25-22)9-29(14)21(19)28-20;1-12-8-32-17-7-31-18-16(5-27-31)13(2)29-21(9-22(24,25)10-21)11-33-20-14(3-15(23)4-26-20)6-30(12)19(17)28-18;1-12-11-30-19-10-29-20-16(8-25-29)13(2)26-17-4-3-5-18(17)31-22-14(6-15(23)7-24-22)9-28(12)21(19)27-20;1-12-4-5-29-21-15(6-16(22)7-23-21)9-27-13(2)11-30-18-10-28-19(26-20(18)27)17(8-24-28)14(3)25-12;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h3-10,12,15,21,29H,2,11,13-14H2,1H3;6-8,10,14,26H,2-5,9,11-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;6-8,10,12-13,25H,3-5,9,11H2,1-2H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t15-,21+;14-;12-;12-,17-,18+;12-,13+;11-,12+/m111100/s1.
What are the key properties of (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane]?
(7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] has a molecular weight of 2582.77 g/mol, XLogP of 18.19, 1 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,19R)-14-fluoro-7,19-dimethyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(7S,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,11S,21R)-16-fluoro-21-methyl-5-methylidene-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaene;(7R,18R)-13-fluoro-7-methyl-5-methylidene-18-phenyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-14-fluoro-19-methyl-5-methylidenespiro[10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,1'-cyclobutane];(18R)-1',1',13-trifluoro-18-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-7,3'-cyclobutane] is sourced from PubChem (CID 162058660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).