(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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

C125H130F5N39O18 — CID 157199881

IUPAC(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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
SMILESCC(=O)N1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1C[C@@H]2Oc3ncc(F)cc3C3CCON3c3ccn4ncc(c4n3)C(=O)N[C@@H]2C1.C[C@@H]1COc2ccc(F)cc2[C@@H]2CCON2c2ccn3ncc(c3n2)C(=O)N1.Cc1cnc2c(c1)C1CCON1c1ccn3ncc(c3n1)C(=O)NC(C)(C)CO2.O=C1N[C@@H]2CCNC[C@@H]2Cc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C22H22FN7O4.C22H24FN7O3.C21H22FN7O3.C21H22FN7O2.C20H22N6O3.C19H18FN5O3/c1-12(31)28-5-2-16-18(11-28)34-22-14(8-13(23)9-24-22)17-4-7-33-30(17)19-3-6-29-20(27-19)15(10-25-29)21(32)26-16;1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16;1-2-27-10-15-17(11-27)32-21-13(7-12(22)8-23-21)16-4-6-31-29(16)18-3-5-28-19(26-18)14(9-24-28)20(30)25-15;22-13-8-14-17(24-10-13)7-12-9-23-4-1-16(12)26-21(30)15-11-25-28-5-2-19(27-20(15)28)29-18(14)3-6-31-29;1-12-8-13-15-5-7-29-26(15)16-4-6-25-17(23-16)14(10-22-25)18(27)24-20(2,3)11-28-19(13)21-9-12;1-11-10-27-16-3-2-12(20)8-13(16)15-5-7-28-25(15)17-4-6-24-18(23-17)14(9-21-24)19(26)22-11/h3,6,8-10,16-18H,2,4-5,7,11H2,1H3,(H,26,32);4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31);3,5,7-9,15-17H,2,4,6,10-11H2,1H3,(H,25,30);2,5,8,10-12,16,18,23H,1,3-4,6-7,9H2,(H,26,30);4,6,8-10,15H,5,7,11H2,1-3H3,(H,24,27);2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,22,26)/t2*16-,17?,18+;15-,16?,17+;12-,16+,18?;;11-,15+/m1110.1/s1
InChIKeyAQRGWJOCRZGMAV-LZUVAOQZSA-N
MW2561.66 g/mol
LogP10.22
Rot. Bonds2

About (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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

(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 157199881) has the molecular formula C125H130F5N39O18 and a molecular weight of 2561.66 g/mol. Its IUPAC name is (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 CID157199881
Molecular FormulaC125H130F5N39O18
Molecular Weight2561.66 g/mol
Exact Mass2560.04
IUPAC Name(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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
SMILESCC(=O)N1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1C[C@@H]2Oc3ncc(F)cc3C3CCON3c3ccn4ncc(c4n3)C(=O)N[C@@H]2C1.C[C@@H]1COc2ccc(F)cc2[C@@H]2CCON2c2ccn3ncc(c3n2)C(=O)N1.Cc1cnc2c(c1)C1CCON1c1ccn3ncc(c3n1)C(=O)NC(C)(C)CO2.O=C1N[C@@H]2CCNC[C@@H]2Cc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C22H22FN7O4.C22H24FN7O3.C21H22FN7O3.C21H22FN7O2.C20H22N6O3.C19H18FN5O3/c1-12(31)28-5-2-16-18(11-28)34-22-14(8-13(23)9-24-22)17-4-7-33-30(17)19-3-6-29-20(27-19)15(10-25-29)21(32)26-16;1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16;1-2-27-10-15-17(11-27)32-21-13(7-12(22)8-23-21)16-4-6-31-29(16)18-3-5-28-19(26-18)14(9-24-28)20(30)25-15;22-13-8-14-17(24-10-13)7-12-9-23-4-1-16(12)26-21(30)15-11-25-28-5-2-19(27-20(15)28)29-18(14)3-6-31-29;1-12-8-13-15-5-7-29-26(15)16-4-6-25-17(23-16)14(10-22-25)18(27)24-20(2,3)11-28-19(13)21-9-12;1-11-10-27-16-3-2-12(20)8-13(16)15-5-7-28-25(15)17-4-6-24-18(23-17)14(9-21-24)19(26)22-11/h3,6,8-10,16-18H,2,4-5,7,11H2,1H3,(H,26,32);4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31);3,5,7-9,15-17H,2,4,6,10-11H2,1H3,(H,25,30);2,5,8,10-12,16,18,23H,1,3-4,6-7,9H2,(H,26,30);4,6,8-10,15H,5,7,11H2,1-3H3,(H,24,27);2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,22,26)/t2*16-,17?,18+;15-,16?,17+;12-,16+,18?;;11-,15+/m1110.1/s1
InChIKeyAQRGWJOCRZGMAV-LZUVAOQZSA-N
XLogP10.22
TPSA579.98 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds2
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002561.66
LogP ≤ 510.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Analyze (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 157199881) is (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 CC(=O)N1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCCC3c3cc(F)cnc3O[C@H]2C1.CCN1C[C@@H]2Oc3ncc(F)cc3C3CCON3c3ccn4ncc(c4n3)C(=O)N[C@@H]2C1.C[C@@H]1COc2ccc(F)cc2[C@@H]2CCON2c2ccn3ncc(c3n2)C(=O)N1.Cc1cnc2c(c1)C1CCON1c1ccn3ncc(c3n1)C(=O)NC(C)(C)CO2.O=C1N[C@@H]2CCNC[C@@H]2Cc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2.
What is the InChIKey of (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 AQRGWJOCRZGMAV-LZUVAOQZSA-N. The full InChI is InChI=1S/C22H22FN7O4.C22H24FN7O3.C21H22FN7O3.C21H22FN7O2.C20H22N6O3.C19H18FN5O3/c1-12(31)28-5-2-16-18(11-28)34-22-14(8-13(23)9-24-22)17-4-7-33-30(17)19-3-6-29-20(27-19)15(10-25-29)21(32)26-16;1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16;1-2-27-10-15-17(11-27)32-21-13(7-12(22)8-23-21)16-4-6-31-29(16)18-3-5-28-19(26-18)14(9-24-28)20(30)25-15;22-13-8-14-17(24-10-13)7-12-9-23-4-1-16(12)26-21(30)15-11-25-28-5-2-19(27-20(15)28)29-18(14)3-6-31-29;1-12-8-13-15-5-7-29-26(15)16-4-6-25-17(23-16)14(10-22-25)18(27)24-20(2,3)11-28-19(13)21-9-12;1-11-10-27-16-3-2-12(20)8-13(16)15-5-7-28-25(15)17-4-6-24-18(23-17)14(9-21-24)19(26)22-11/h3,6,8-10,16-18H,2,4-5,7,11H2,1H3,(H,26,32);4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31);3,5,7-9,15-17H,2,4,6,10-11H2,1H3,(H,25,30);2,5,8,10-12,16,18,23H,1,3-4,6-7,9H2,(H,26,30);4,6,8-10,15H,5,7,11H2,1-3H3,(H,24,27);2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,22,26)/t2*16-,17?,18+;15-,16?,17+;12-,16+,18?;;11-,15+/m1110.1/s1.
What are the key properties of (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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?
(14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 2561.66 g/mol, XLogP of 10.22, 2 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,19R)-16-acetyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,19R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;(14S,18R)-16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one;(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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;(14S,19R)-9-fluoro-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one;9,15,15-trimethyl-3,13-dioxa-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 157199881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).