14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate

C160H134Cl5F9N20O17 — CID 160779861

IUPAC14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
SMILESCCC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc(F)cc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1.O=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C33H27ClF2N2O4.C33H29ClF2N2O4.C33H29ClFN7O3.C32H26ClF3N2O4.C29H23ClFN7O2/c1-42-31(40)12-18-5-7-24-19-3-2-4-20(13-19)25(15-22-14-23(22)16-30(39)37-28(24)11-18)29-10-6-21(17-38(29)41)32-27(35)9-8-26(34)33(32)36;1-19-5-3-8-25(29-14-10-23(18-38(29)41)31-27(35)13-12-26(34)32(31)36)22-7-4-6-21(17-22)24-11-9-20(16-30(39)42-2)15-28(24)37-33(19)40;1-2-32(43)37-25-9-10-26-21-13-22(15-24(35)14-21)27(5-3-4-6-33(44)38-29(26)17-25)31-11-7-20(18-42(31)45)28-16-23(34)8-12-30(28)41-19-36-39-40-41;1-42-30(40)15-18-6-9-22-23-16-19(7-11-25(23)34)21(4-2-3-5-29(39)37-27(22)14-18)28-13-8-20(17-38(28)41)31-26(35)12-10-24(33)32(31)36;30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h2-11,13,17,22-23,25H,12,14-16H2,1H3,(H,37,39);4,6-7,9-15,17-19,25H,3,5,8,16H2,1-2H3,(H,37,40);7-19,27H,2-6H2,1H3,(H,37,43)(H,38,44);6-14,16-17,21H,2-5,15H2,1H3,(H,37,39);5-17,22H,1-4H2,(H,34,39)
InChIKeySAKWJCCBGSEJNL-UHFFFAOYSA-N
MW2957.20 g/mol
LogP32.95
Rot. Bonds20

About 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate

14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate (PubChem CID 160779861) has the molecular formula C160H134Cl5F9N20O17 and a molecular weight of 2957.20 g/mol. Its IUPAC name is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate.

Molecular Properties

Compound Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
PubChem CID160779861
Molecular FormulaC160H134Cl5F9N20O17
Molecular Weight2957.20 g/mol
Exact Mass2952.85
IUPAC Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
SMILESCCC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc(F)cc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1.O=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C33H27ClF2N2O4.C33H29ClF2N2O4.C33H29ClFN7O3.C32H26ClF3N2O4.C29H23ClFN7O2/c1-42-31(40)12-18-5-7-24-19-3-2-4-20(13-19)25(15-22-14-23(22)16-30(39)37-28(24)11-18)29-10-6-21(17-38(29)41)32-27(35)9-8-26(34)33(32)36;1-19-5-3-8-25(29-14-10-23(18-38(29)41)31-27(35)13-12-26(34)32(31)36)22-7-4-6-21(17-22)24-11-9-20(16-30(39)42-2)15-28(24)37-33(19)40;1-2-32(43)37-25-9-10-26-21-13-22(15-24(35)14-21)27(5-3-4-6-33(44)38-29(26)17-25)31-11-7-20(18-42(31)45)28-16-23(34)8-12-30(28)41-19-36-39-40-41;1-42-30(40)15-18-6-9-22-23-16-19(7-11-25(23)34)21(4-2-3-5-29(39)37-27(22)14-18)28-13-8-20(17-38(28)41)31-26(35)12-10-24(33)32(31)36;30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h2-11,13,17,22-23,25H,12,14-16H2,1H3,(H,37,39);4,6-7,9-15,17-19,25H,3,5,8,16H2,1-2H3,(H,37,40);7-19,27H,2-6H2,1H3,(H,37,43)(H,38,44);6-14,16-17,21H,2-5,15H2,1H3,(H,37,39);5-17,22H,1-4H2,(H,34,39)
InChIKeySAKWJCCBGSEJNL-UHFFFAOYSA-N
XLogP32.95
TPSA488.29 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002957.20
LogP ≤ 532.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?
The IUPAC name of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate (CID 160779861) is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate.
What is the SMILES notation for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?
The canonical SMILES for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate is CCC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc(F)cc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1.O=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-c2cc(F)ccc2N1.
What is the InChIKey of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?
The InChIKey is SAKWJCCBGSEJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF2N2O4.C33H29ClF2N2O4.C33H29ClFN7O3.C32H26ClF3N2O4.C29H23ClFN7O2/c1-42-31(40)12-18-5-7-24-19-3-2-4-20(13-19)25(15-22-14-23(22)16-30(39)37-28(24)11-18)29-10-6-21(17-38(29)41)32-27(35)9-8-26(34)33(32)36;1-19-5-3-8-25(29-14-10-23(18-38(29)41)31-27(35)13-12-26(34)32(31)36)22-7-4-6-21(17-22)24-11-9-20(16-30(39)42-2)15-28(24)37-33(19)40;1-2-32(43)37-25-9-10-26-21-13-22(15-24(35)14-21)27(5-3-4-6-33(44)38-29(26)17-25)31-11-7-20(18-42(31)45)28-16-23(34)8-12-30(28)41-19-36-39-40-41;1-42-30(40)15-18-6-9-22-23-16-19(7-11-25(23)34)21(4-2-3-5-29(39)37-27(22)14-18)28-13-8-20(17-38(28)41)31-26(35)12-10-24(33)32(31)36;30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h2-11,13,17,22-23,25H,12,14-16H2,1H3,(H,37,39);4,6-7,9-15,17-19,25H,3,5,8,16H2,1-2H3,(H,37,40);7-19,27H,2-6H2,1H3,(H,37,43)(H,38,44);6-14,16-17,21H,2-5,15H2,1H3,(H,37,39);5-17,22H,1-4H2,(H,34,39).
What are the key properties of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?
14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate has a molecular weight of 2957.20 g/mol, XLogP of 32.95, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one;N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]propanamide;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate is sourced from PubChem (CID 160779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).