(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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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]

C129H136F8N36O13 — CID 158963407

IUPAC(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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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(CCCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](O)COc2ncc(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
InChIInChI=1S/C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.C20H21FN6O3.C20H21FN6O2/c1-14-12-31-19-11-30-20-18(9-26-30)15(2)28-23(5-3-4-6-23)13-32-22-16(7-17(24)8-25-22)10-29(14)21(19)27-20;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;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3,4)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18;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/h7-9,11,14,28H,2-6,10,12-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;5-7,9,13,25H,2,8,10-12H2,1,3-4H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t14-;12-;12-,17+,18+;13-;11-,15+;11-,12+/m111110/s1
InChIKeyJMXBOQNWTTXKJW-GKTICXNNSA-N
MW2550.73 g/mol
LogP16.20
Rot. Bonds

About (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 158963407) has the molecular formula C129H136F8N36O13 and a molecular weight of 2550.73 g/mol. Its IUPAC name is (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 CID158963407
Molecular FormulaC129H136F8N36O13
Molecular Weight2550.73 g/mol
Exact Mass2549.10
IUPAC Name(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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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(CCCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](O)COc2ncc(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
InChIInChI=1S/C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.C20H21FN6O3.C20H21FN6O2/c1-14-12-31-19-11-30-20-18(9-26-30)15(2)28-23(5-3-4-6-23)13-32-22-16(7-17(24)8-25-22)10-29(14)21(19)27-20;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;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3,4)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18;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/h7-9,11,14,28H,2-6,10,12-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;5-7,9,13,25H,2,8,10-12H2,1,3-4H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t14-;12-;12-,17+,18+;13-;11-,15+;11-,12+/m111110/s1
InChIKeyJMXBOQNWTTXKJW-GKTICXNNSA-N
XLogP16.20
TPSA481.09 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002550.73
LogP ≤ 516.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Analyze (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 158963407) is (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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(CCCC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC2(COc3ncc(F)cc3CN3c4nc5c1cnn5cc4OC[C@H]3C)CC(F)(F)C2.C=C1NCC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](O)COc2ncc(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.
What is the InChIKey of (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 JMXBOQNWTTXKJW-GKTICXNNSA-N. The full InChI is InChI=1S/C23H25FN6O2.C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.C20H21FN6O3.C20H21FN6O2/c1-14-12-31-19-11-30-20-18(9-26-30)15(2)28-23(5-3-4-6-23)13-32-22-16(7-17(24)8-25-22)10-29(14)21(19)27-20;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;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3,4)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18;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/h7-9,11,14,28H,2-6,10,12-13H2,1H3;3-5,7,12,29H,2,6,8-11H2,1H3;6-8,10,12,17-18,26H,2-5,9,11H2,1H3;5-7,9,13,25H,2,8,10-12H2,1,3-4H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3;4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t14-;12-;12-,17+,18+;13-;11-,15+;11-,12+/m111110/s1.
What are the key properties of (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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,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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 2550.73 g/mol, XLogP of 16.20, 0 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(7S,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;(8S,19R)-14-fluoro-19-methyl-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-heptaen-8-ol;(18R)-13-fluoro-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-7,1'-cyclopentane];(19R)-14-fluoro-8,8,19-trimethyl-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;(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 158963407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).