(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C118H121F5N34O13 — CID 162139720

IUPAC(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccncc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@@H](O)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncccc1C1CCCN31
InChIInChI=1S/C21H22FN5O2.C20H20F2N6O2.C20H20FN5O2.C19H19FN6O3.2C19H20N6O2/c1-13-19-20-24-18(7-10-27(20)25-13)26-9-2-4-16(26)15-12-14(22)5-6-17(15)29-11-3-8-23-21(19)28;1-11-17-18-25-16(3-5-28(18)26-11)27-10-13(22)8-15(27)14-7-12(21)9-24-20(14)30-6-2-4-23-19(17)29;1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27;1-10-16-17-23-15(2-4-26(17)24-10)25-9-12(27)7-14(25)13-6-11(20)8-22-19(13)29-5-3-21-18(16)28;1-12-16-17-22-15(6-10-25(17)23-12)24-9-3-5-14(24)13-4-2-7-21-19(13)27-11-8-20-18(16)26;1-12-17-18-22-16(5-9-25(18)23-12)24-8-2-3-14(24)13-11-20-6-4-15(13)27-10-7-21-19(17)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,23,28);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27);2,4,6,8,12,14,27H,3,5,7,9H2,1H3,(H,21,28);2,4,6-7,10,14H,3,5,8-9,11H2,1H3,(H,20,26);4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,21,26)/t16-;13-,15+;15-;12-,14-;;14-/m1011.1/s1
InChIKeyZJTNPIYAHZDMCZ-BETICDKRSA-N
MW2318.48 g/mol
LogP12.84
Rot. Bonds

About (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 162139720) has the molecular formula C118H121F5N34O13 and a molecular weight of 2318.48 g/mol. Its IUPAC name is (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

Compound Name(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID162139720
Molecular FormulaC118H121F5N34O13
Molecular Weight2318.48 g/mol
Exact Mass2316.98
IUPAC Name(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccncc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@@H](O)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncccc1C1CCCN31
InChIInChI=1S/C21H22FN5O2.C20H20F2N6O2.C20H20FN5O2.C19H19FN6O3.2C19H20N6O2/c1-13-19-20-24-18(7-10-27(20)25-13)26-9-2-4-16(26)15-12-14(22)5-6-17(15)29-11-3-8-23-21(19)28;1-11-17-18-25-16(3-5-28(18)26-11)27-10-13(22)8-15(27)14-7-12(21)9-24-20(14)30-6-2-4-23-19(17)29;1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27;1-10-16-17-23-15(2-4-26(17)24-10)25-9-12(27)7-14(25)13-6-11(20)8-22-19(13)29-5-3-21-18(16)28;1-12-16-17-22-15(6-10-25(17)23-12)24-9-3-5-14(24)13-4-2-7-21-19(13)27-11-8-20-18(16)26;1-12-17-18-22-16(5-9-25(18)23-12)24-8-2-3-14(24)13-11-20-6-4-15(13)27-10-7-21-19(17)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,23,28);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27);2,4,6,8,12,14,27H,3,5,7,9H2,1H3,(H,21,28);2,4,6-7,10,14H,3,5,8-9,11H2,1H3,(H,20,26);4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,21,26)/t16-;13-,15+;15-;12-,14-;;14-/m1011.1/s1
InChIKeyZJTNPIYAHZDMCZ-BETICDKRSA-N
XLogP12.84
TPSA502.35 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002318.48
LogP ≤ 512.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Analyze (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one with MolForge

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Related Compounds

(6S)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 158257148
(4S,6R)-4,9-difluoro-17,20-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R,14S)-4,9-difluoro-14,19-dimethyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9-difluoro-21-methyl-13-oxa-2,11,18,22,23,26-hexazapentacyclo[18.5.2.02,6.07,12.023,27]heptacosa-1(26),7(12),8,10,20(27),21,24-heptaen-19-one;(4R,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9-difluoro-15,15,20-trimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 158704156
(6R,15S)-9-fluoro-15-hydroxy-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 54670255
(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 155117165
(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
CID 146212744
1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone
CID 54670257
(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155613975
(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one
CID 176540248
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
(15R)-13,13,14,14-tetradeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622113
(6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene
CID 156683436
(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 158327248

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The IUPAC name of (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 162139720) is (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.
What is the SMILES notation for (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The canonical SMILES for (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is Cc1nn2ccc3nc2c1C(=O)NCCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ccncc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@@H](O)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncccc1C1CCCN31.
What is the InChIKey of (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The InChIKey is ZJTNPIYAHZDMCZ-BETICDKRSA-N. The full InChI is InChI=1S/C21H22FN5O2.C20H20F2N6O2.C20H20FN5O2.C19H19FN6O3.2C19H20N6O2/c1-13-19-20-24-18(7-10-27(20)25-13)26-9-2-4-16(26)15-12-14(22)5-6-17(15)29-11-3-8-23-21(19)28;1-11-17-18-25-16(3-5-28(18)26-11)27-10-13(22)8-15(27)14-7-12(21)9-24-20(14)30-6-2-4-23-19(17)29;1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27;1-10-16-17-23-15(2-4-26(17)24-10)25-9-12(27)7-14(25)13-6-11(20)8-22-19(13)29-5-3-21-18(16)28;1-12-16-17-22-15(6-10-25(17)23-12)24-9-3-5-14(24)13-4-2-7-21-19(13)27-11-8-20-18(16)26;1-12-17-18-22-16(5-9-25(18)23-12)24-8-2-3-14(24)13-11-20-6-4-15(13)27-10-7-21-19(17)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,23,28);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27);2,4,6,8,12,14,27H,3,5,7,9H2,1H3,(H,21,28);2,4,6-7,10,14H,3,5,8-9,11H2,1H3,(H,20,26);4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,21,26)/t16-;13-,15+;15-;12-,14-;;14-/m1011.1/s1.
What are the key properties of (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 2318.48 g/mol, XLogP of 12.84, 0 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 162139720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).