(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]

C128H133F8N37O12 — CID 158751202

IUPAC(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]
SMILESC=C1NC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NCC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCCC(C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC21CC(F)(F)C1.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC2(C)C.[C-]#[N+][C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=C
InChIInChI=1S/C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.2C21H23FN6O2.C20H18FN7O2/c1-12-4-26-13(2)16-6-28-31-8-17-19(29-18(16)31)30(21(11-32-17)9-22(24,25)10-21)7-14-3-15(23)5-27-20(14)33-12;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3-4-22)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-5-16-11-30-18-10-29-19-17(8-25-29)13(2)27-22(3,4)12-31-21-14(6-15(23)7-24-21)9-28(16)20(18)26-19;1-12-10-29-20-14(5-15(22)6-23-20)8-27-19-17(30-11-21(27,3)4)9-28-18(26-19)16(7-24-28)13(2)25-12;1-12-11-29-18-10-28-19-17(8-25-28)14(3)23-5-4-13(2)30-21-15(6-16(22)7-24-21)9-27(12)20(18)26-19;1-11-9-30-20-13(4-14(21)5-23-20)7-27-17(22-3)10-29-16-8-28-18(26-19(16)27)15(6-24-28)12(2)25-11/h3,5-6,8,12,26H,2,4,7,9-11H2,1H3;5-7,9,13,25H,2-4,8,10-12H2,1H3;6-8,10,16,27H,2,5,9,11-12H2,1,3-4H3;5-7,9,12,25H,2,8,10-11H2,1,3-4H3;6-8,10,12-13,23H,3-5,9,11H2,1-2H3;4-6,8,11,17,25H,2,7,9-10H2,1H3/t12-;13-;16-;12-;12-,13?;11-,17+/m011111/s1
InChIKeyINMSIBWYFIQMAE-XFLNROTASA-N
MW2533.70 g/mol
LogP16.94
Rot. Bonds1

About (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]

(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] (PubChem CID 158751202) has the molecular formula C128H133F8N37O12 and a molecular weight of 2533.70 g/mol. Its IUPAC name is (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane].

Molecular Properties

Compound Name(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]
PubChem CID158751202
Molecular FormulaC128H133F8N37O12
Molecular Weight2533.70 g/mol
Exact Mass2532.08
IUPAC Name(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]
SMILESC=C1NC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NCC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCCC(C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC21CC(F)(F)C1.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC2(C)C.[C-]#[N+][C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=C
InChIInChI=1S/C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.2C21H23FN6O2.C20H18FN7O2/c1-12-4-26-13(2)16-6-28-31-8-17-19(29-18(16)31)30(21(11-32-17)9-22(24,25)10-21)7-14-3-15(23)5-27-20(14)33-12;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3-4-22)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-5-16-11-30-18-10-29-19-17(8-25-29)13(2)27-22(3,4)12-31-21-14(6-15(23)7-24-21)9-28(16)20(18)26-19;1-12-10-29-20-14(5-15(22)6-23-20)8-27-19-17(30-11-21(27,3)4)9-28-18(26-19)16(7-24-28)13(2)25-12;1-12-11-29-18-10-28-19-17(8-25-28)14(3)23-5-4-13(2)30-21-15(6-16(22)7-24-21)9-27(12)20(18)26-19;1-11-9-30-20-13(4-14(21)5-23-20)7-27-17(22-3)10-29-16-8-28-18(26-19(16)27)15(6-24-28)12(2)25-11/h3,5-6,8,12,26H,2,4,7,9-11H2,1H3;5-7,9,13,25H,2-4,8,10-12H2,1H3;6-8,10,16,27H,2,5,9,11-12H2,1,3-4H3;5-7,9,12,25H,2,8,10-11H2,1,3-4H3;6-8,10,12-13,23H,3-5,9,11H2,1-2H3;4-6,8,11,17,25H,2,7,9-10H2,1H3/t12-;13-;16-;12-;12-,13?;11-,17+/m011111/s1
InChIKeyINMSIBWYFIQMAE-XFLNROTASA-N
XLogP16.94
TPSA465.22 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds1
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002533.70
LogP ≤ 516.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]?
The IUPAC name of (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] (CID 158751202) is (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane].
What is the SMILES notation for (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]?
The canonical SMILES for (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] is C=C1NC(C)(C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NCC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCCC(C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC21CC(F)(F)C1.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OCC2(C)C.[C-]#[N+][C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=C.
What is the InChIKey of (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]?
The InChIKey is INMSIBWYFIQMAE-XFLNROTASA-N. The full InChI is InChI=1S/C22H21F3N6O2.C22H23FN6O2.C22H25FN6O2.2C21H23FN6O2.C20H18FN7O2/c1-12-4-26-13(2)16-6-28-31-8-17-19(29-18(16)31)30(21(11-32-17)9-22(24,25)10-21)7-14-3-15(23)5-27-20(14)33-12;1-13-10-30-18-9-29-19-17(7-26-29)14(2)25-11-22(3-4-22)12-31-21-15(5-16(23)6-24-21)8-28(13)20(18)27-19;1-5-16-11-30-18-10-29-19-17(8-25-29)13(2)27-22(3,4)12-31-21-14(6-15(23)7-24-21)9-28(16)20(18)26-19;1-12-10-29-20-14(5-15(22)6-23-20)8-27-19-17(30-11-21(27,3)4)9-28-18(26-19)16(7-24-28)13(2)25-12;1-12-11-29-18-10-28-19-17(8-25-28)14(3)23-5-4-13(2)30-21-15(6-16(22)7-24-21)9-27(12)20(18)26-19;1-11-9-30-20-13(4-14(21)5-23-20)7-27-17(22-3)10-29-16-8-28-18(26-19(16)27)15(6-24-28)12(2)25-11/h3,5-6,8,12,26H,2,4,7,9-11H2,1H3;5-7,9,13,25H,2-4,8,10-12H2,1H3;6-8,10,16,27H,2,5,9,11-12H2,1,3-4H3;5-7,9,12,25H,2,8,10-11H2,1,3-4H3;6-8,10,12-13,23H,3-5,9,11H2,1-2H3;4-6,8,11,17,25H,2,7,9-10H2,1H3/t12-;13-;16-;12-;12-,13?;11-,17+/m011111/s1.
What are the key properties of (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane]?
(18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] has a molecular weight of 2533.70 g/mol, XLogP of 16.94, 1 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-18-ethyl-13-fluoro-7,7-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;(19R)-14-fluoro-9,19-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;(7R,18R)-13-fluoro-18-isocyano-7-methyl-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;(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'-cyclopropane];(7R)-13-fluoro-7,18,18-trimethyl-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;(8S)-1',1',13-trifluoro-8-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-18,3'-cyclobutane] is sourced from PubChem (CID 158751202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).