(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

C123H126F12N36O12 — CID 158704156

IUPAC(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
SMILESCc1nn2ccc3nc2c1C(=O)N(C)CCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCC(C)(C)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C22H24F2N6O2.2C21H22F2N6O2.2C20H20F2N6O2.C19H18F2N6O2/c1-12-18-19-27-17(4-5-30(19)28-12)29-9-14(24)7-16(29)15-6-13(23)8-25-21(15)32-11-22(2,3)10-26-20(18)31;1-12-18-19-25-17(4-6-29(19)26-12)28-11-14(23)9-16(28)15-8-13(22)10-24-20(15)31-7-3-5-27(2)21(18)30;1-12-18-19-26-17(4-6-29(19)27-12)28-11-14(23)9-16(28)15-8-13(22)10-25-21(15)31-7-3-2-5-24-20(18)30;1-10-7-23-19(29)17-11(2)26-28-4-3-16(25-18(17)28)27-9-13(22)6-15(27)14-5-12(21)8-24-20(14)30-10;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;1-10-16-17-24-15(2-4-27(17)25-10)26-9-12(21)7-14(26)13-6-11(20)8-23-19(13)29-5-3-22-18(16)28/h4-6,8,14,16H,7,9-11H2,1-3H3,(H,26,31);4,6,8,10,14,16H,3,5,7,9,11H2,1-2H3;4,6,8,10,14,16H,2-3,5,7,9,11H2,1H3,(H,24,30);3-5,8,10,13,15H,6-7,9H2,1-2H3,(H,23,29);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);2,4,6,8,12,14H,3,5,7,9H2,1H3,(H,22,28)/t3*14-,16+;10-,13-,15+;13-,15-;12-,14+/m000010/s1
InChIKeyIHXGNJFUAIEGBA-UXYJNCPYSA-N
MW2528.58 g/mol
LogP15.22
Rot. Bonds

About (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

(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 (PubChem CID 158704156) has the molecular formula C123H126F12N36O12 and a molecular weight of 2528.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158704156
Molecular FormulaC123H126F12N36O12
Molecular Weight2528.58 g/mol
Exact Mass2527.02
IUPAC Name(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
SMILESCc1nn2ccc3nc2c1C(=O)N(C)CCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCC(C)(C)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C22H24F2N6O2.2C21H22F2N6O2.2C20H20F2N6O2.C19H18F2N6O2/c1-12-18-19-27-17(4-5-30(19)28-12)29-9-14(24)7-16(29)15-6-13(23)8-25-21(15)32-11-22(2,3)10-26-20(18)31;1-12-18-19-25-17(4-6-29(19)26-12)28-11-14(23)9-16(28)15-8-13(22)10-24-20(15)31-7-3-5-27(2)21(18)30;1-12-18-19-26-17(4-6-29(19)27-12)28-11-14(23)9-16(28)15-8-13(22)10-25-21(15)31-7-3-2-5-24-20(18)30;1-10-7-23-19(29)17-11(2)26-28-4-3-16(25-18(17)28)27-9-13(22)6-15(27)14-5-12(21)8-24-20(14)30-10;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;1-10-16-17-24-15(2-4-27(17)25-10)26-9-12(21)7-14(26)13-6-11(20)8-23-19(13)29-5-3-22-18(16)28/h4-6,8,14,16H,7,9-11H2,1-3H3,(H,26,31);4,6,8,10,14,16H,3,5,7,9,11H2,1-2H3;4,6,8,10,14,16H,2-3,5,7,9,11H2,1H3,(H,24,30);3-5,8,10,13,15H,6-7,9H2,1-2H3,(H,23,29);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);2,4,6,8,12,14H,3,5,7,9H2,1H3,(H,22,28)/t3*14-,16+;10-,13-,15+;13-,15-;12-,14+/m000010/s1
InChIKeyIHXGNJFUAIEGBA-UXYJNCPYSA-N
XLogP15.22
TPSA499.11 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002528.58
LogP ≤ 515.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn2ccc3nc2c1C(=O)N(C)CCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCC(C)(C)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCOc1ncc(F)cc1[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ncc(F)cc1[C@H]1C[C@H](F)CN31.
What is the InChIKey of (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?
The InChIKey is IHXGNJFUAIEGBA-UXYJNCPYSA-N. The full InChI is InChI=1S/C22H24F2N6O2.2C21H22F2N6O2.2C20H20F2N6O2.C19H18F2N6O2/c1-12-18-19-27-17(4-5-30(19)28-12)29-9-14(24)7-16(29)15-6-13(23)8-25-21(15)32-11-22(2,3)10-26-20(18)31;1-12-18-19-25-17(4-6-29(19)26-12)28-11-14(23)9-16(28)15-8-13(22)10-24-20(15)31-7-3-5-27(2)21(18)30;1-12-18-19-26-17(4-6-29(19)27-12)28-11-14(23)9-16(28)15-8-13(22)10-25-21(15)31-7-3-2-5-24-20(18)30;1-10-7-23-19(29)17-11(2)26-28-4-3-16(25-18(17)28)27-9-13(22)6-15(27)14-5-12(21)8-24-20(14)30-10;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;1-10-16-17-24-15(2-4-27(17)25-10)26-9-12(21)7-14(26)13-6-11(20)8-23-19(13)29-5-3-22-18(16)28/h4-6,8,14,16H,7,9-11H2,1-3H3,(H,26,31);4,6,8,10,14,16H,3,5,7,9,11H2,1-2H3;4,6,8,10,14,16H,2-3,5,7,9,11H2,1H3,(H,24,30);3-5,8,10,13,15H,6-7,9H2,1-2H3,(H,23,29);3,5,7,9,13,15H,2,4,6,8,10H2,1H3,(H,23,29);2,4,6,8,12,14H,3,5,7,9H2,1H3,(H,22,28)/t3*14-,16+;10-,13-,15+;13-,15-;12-,14+/m000010/s1.
What are the key properties of (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?
(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 has a molecular weight of 2528.58 g/mol, XLogP of 15.22, 0 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158704156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).