(4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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

C124H130F10N36O7 — CID 157380904

IUPAC(4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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)NCCCCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCn1cc(F)cc(c1=O)[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/2C21H22F2N6O.2C21H23FN6O.C20H20F2N6O2.C20H20F2N6O/c2*1-11-3-4-16-15(7-13(22)9-24-16)17-8-14(23)10-28(17)18-5-6-29-20(26-18)19(12(2)27-29)21(30)25-11;1-12-5-6-16-15(10-14(22)11-23-16)17-4-3-8-27(17)18-7-9-28-20(25-18)19(13(2)26-28)21(29)24-12;1-13-19-20-25-18(7-10-28(20)26-13)27-9-4-6-17(27)15-11-14(22)12-24-16(15)5-2-3-8-23-21(19)29;1-11-17-18-24-16(3-6-28(18)25-11)27-10-13(22)8-15(27)14-7-12(21)9-26(20(14)30)5-2-4-23-19(17)29;1-11-18-19-25-17(4-6-28(19)26-11)27-10-13(22)8-16(27)14-7-12(21)9-24-15(14)3-2-5-23-20(18)29/h2*5-7,9,11,14,17H,3-4,8,10H2,1-2H3,(H,25,30);7,9-12,17H,3-6,8H2,1-2H3,(H,24,29);7,10-12,17H,2-6,8-9H2,1H3,(H,23,29);3,6-7,9,13,15H,2,4-5,8,10H2,1H3,(H,23,29);4,6-7,9,13,16H,2-3,5,8,10H2,1H3,(H,23,29)/t11-,14+,17-;11-,14-,17+;12-,17-;17-;13-,15-;13-,16+/m101110/s1
InChIKeyBKWGMOMPQIYAGU-LWZBWERWSA-N
MW2426.63 g/mol
LogP16.11
Rot. Bonds

About (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 157380904) has the molecular formula C124H130F10N36O7 and a molecular weight of 2426.63 g/mol. Its IUPAC name is (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 CID157380904
Molecular FormulaC124H130F10N36O7
Molecular Weight2426.63 g/mol
Exact Mass2425.08
IUPAC Name(4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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)NCCCCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCn1cc(F)cc(c1=O)[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/2C21H22F2N6O.2C21H23FN6O.C20H20F2N6O2.C20H20F2N6O/c2*1-11-3-4-16-15(7-13(22)9-24-16)17-8-14(23)10-28(17)18-5-6-29-20(26-18)19(12(2)27-29)21(30)25-11;1-12-5-6-16-15(10-14(22)11-23-16)17-4-3-8-27(17)18-7-9-28-20(25-18)19(13(2)26-28)21(29)24-12;1-13-19-20-25-18(7-10-28(20)26-13)27-9-4-6-17(27)15-11-14(22)12-24-16(15)5-2-3-8-23-21(19)29;1-11-17-18-24-16(3-6-28(18)25-11)27-10-13(22)8-15(27)14-7-12(21)9-26(20(14)30)5-2-4-23-19(17)29;1-11-18-19-25-17(4-6-28(19)26-11)27-10-13(22)8-16(27)14-7-12(21)9-24-15(14)3-2-5-23-20(18)29/h2*5-7,9,11,14,17H,3-4,8,10H2,1-2H3,(H,25,30);7,9-12,17H,3-6,8H2,1-2H3,(H,24,29);7,10-12,17H,2-6,8-9H2,1H3,(H,23,29);3,6-7,9,13,15H,2,4-5,8,10H2,1H3,(H,23,29);4,6-7,9,13,16H,2-3,5,8,10H2,1H3,(H,23,29)/t11-,14+,17-;11-,14-,17+;12-,17-;17-;13-,15-;13-,16+/m101110/s1
InChIKeyBKWGMOMPQIYAGU-LWZBWERWSA-N
XLogP16.11
TPSA461.63 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002426.63
LogP ≤ 516.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 157380904) is (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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)NCCCCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCCn1cc(F)cc(c1=O)[C@H]1C[C@@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)N[C@H](C)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.
What is the InChIKey of (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 BKWGMOMPQIYAGU-LWZBWERWSA-N. The full InChI is InChI=1S/2C21H22F2N6O.2C21H23FN6O.C20H20F2N6O2.C20H20F2N6O/c2*1-11-3-4-16-15(7-13(22)9-24-16)17-8-14(23)10-28(17)18-5-6-29-20(26-18)19(12(2)27-29)21(30)25-11;1-12-5-6-16-15(10-14(22)11-23-16)17-4-3-8-27(17)18-7-9-28-20(25-18)19(13(2)26-28)21(29)24-12;1-13-19-20-25-18(7-10-28(20)26-13)27-9-4-6-17(27)15-11-14(22)12-24-16(15)5-2-3-8-23-21(19)29;1-11-17-18-24-16(3-6-28(18)25-11)27-10-13(22)8-15(27)14-7-12(21)9-26(20(14)30)5-2-4-23-19(17)29;1-11-18-19-25-17(4-6-28(19)26-11)27-10-13(22)8-16(27)14-7-12(21)9-24-15(14)3-2-5-23-20(18)29/h2*5-7,9,11,14,17H,3-4,8,10H2,1-2H3,(H,25,30);7,9-12,17H,3-6,8H2,1-2H3,(H,24,29);7,10-12,17H,2-6,8-9H2,1H3,(H,23,29);3,6-7,9,13,15H,2,4-5,8,10H2,1H3,(H,23,29);4,6-7,9,13,16H,2-3,5,8,10H2,1H3,(H,23,29)/t11-,14+,17-;11-,14-,17+;12-,17-;17-;13-,15-;13-,16+/m101110/s1.
What are the key properties of (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 2426.63 g/mol, XLogP of 16.11, 0 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,15R)-4,9-difluoro-15,19-dimethyl-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,15S)-4,9-difluoro-15,19-dimethyl-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-19-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;(4R,6R)-4,9-difluoro-18-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione;(6R,15R)-9-fluoro-15,19-dimethyl-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-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 157380904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).