3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene

C155H175F2N47O7 — CID 157196782

IUPAC3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
SMILESCC1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)O1.CN1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCNCCO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCN2.c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCNCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCNCCCN2
InChIInChI=1S/C19H23N5O.C18H22N6.C17H18FN5O.5C17H19N5O.C16H17FN6/c1-2-10-21-18-7-11-24-19(23-18)17(14-22-24)15-5-3-6-16(13-15)25-12-4-9-20-8-1;1-4-14-12-15(5-1)20-9-2-7-19-8-3-10-21-17-6-11-24-18(23-17)16(14)13-22-24;18-15-3-2-12-10-13(15)14-11-21-23-8-4-16(22-17(14)23)20-6-1-5-19-7-9-24-12;1-21-9-6-18-7-10-23-14-4-2-3-13(11-14)15-12-19-22-8-5-16(21)20-17(15)22;1-12-10-18-6-7-19-16-5-8-22-17(21-16)15(11-20-22)13-3-2-4-14(9-13)23-12;1-3-13-11-14(4-1)23-10-9-18-7-2-8-19-16-5-6-17-20-12-15(13)22(17)21-16;1-3-13-11-14(4-1)19-8-7-18-6-2-10-23-16-5-9-22-17(21-16)15(13)12-20-22;1-3-13-11-14(4-1)19-7-2-6-18-8-10-23-16-5-9-22-17(21-16)15(13)12-20-22;17-14-2-1-11-9-12(14)13-10-21-23-8-3-15(22-16(13)23)20-7-5-18-4-6-19-11/h3,5-7,11,13-14,20H,1-2,4,8-10,12H2,(H,21,23);1,4-6,11-13,19-20H,2-3,7-10H2,(H,21,23);2-4,8,10-11,19H,1,5-7,9H2,(H,20,22);2-5,8,11-12,18H,6-7,9-10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3,(H,19,21);1,3-6,11-12,18H,2,7-10H2,(H,19,21);2*1,3-5,9,11-12,18-19H,2,6-8,10H2;1-3,8-10,18-19H,4-7H2,(H,20,22)
InChIKeyAQIKUWVEENCDLS-UHFFFAOYSA-N
MW2846.42 g/mol
LogP20.38
Rot. Bonds

About 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene

3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene (PubChem CID 157196782) has the molecular formula C155H175F2N47O7 and a molecular weight of 2846.42 g/mol. Its IUPAC name is 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene.

Molecular Properties

Compound Name3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
PubChem CID157196782
Molecular FormulaC155H175F2N47O7
Molecular Weight2846.42 g/mol
Exact Mass2844.48
IUPAC Name3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
SMILESCC1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)O1.CN1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCNCCO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCN2.c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCNCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCNCCCN2
InChIInChI=1S/C19H23N5O.C18H22N6.C17H18FN5O.5C17H19N5O.C16H17FN6/c1-2-10-21-18-7-11-24-19(23-18)17(14-22-24)15-5-3-6-16(13-15)25-12-4-9-20-8-1;1-4-14-12-15(5-1)20-9-2-7-19-8-3-10-21-17-6-11-24-18(23-17)16(14)13-22-24;18-15-3-2-12-10-13(15)14-11-21-23-8-4-16(22-17(14)23)20-6-1-5-19-7-9-24-12;1-21-9-6-18-7-10-23-14-4-2-3-13(11-14)15-12-19-22-8-5-16(21)20-17(15)22;1-12-10-18-6-7-19-16-5-8-22-17(21-16)15(11-20-22)13-3-2-4-14(9-13)23-12;1-3-13-11-14(4-1)23-10-9-18-7-2-8-19-16-5-6-17-20-12-15(13)22(17)21-16;1-3-13-11-14(4-1)19-8-7-18-6-2-10-23-16-5-9-22-17(21-16)15(13)12-20-22;1-3-13-11-14(4-1)19-7-2-6-18-8-10-23-16-5-9-22-17(21-16)15(13)12-20-22;17-14-2-1-11-9-12(14)13-10-21-23-8-3-15(22-16(13)23)20-7-5-18-4-6-19-11/h3,5-7,11,13-14,20H,1-2,4,8-10,12H2,(H,21,23);1,4-6,11-13,19-20H,2-3,7-10H2,(H,21,23);2-4,8,10-11,19H,1,5-7,9H2,(H,20,22);2-5,8,11-12,18H,6-7,9-10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3,(H,19,21);1,3-6,11-12,18H,2,7-10H2,(H,19,21);2*1,3-5,9,11-12,18-19H,2,6-8,10H2;1-3,8-10,18-19H,4-7H2,(H,20,22)
InChIKeyAQIKUWVEENCDLS-UHFFFAOYSA-N
XLogP20.38
TPSA568.13 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.42
LogP ≤ 520.38
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Analyze 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene?
The IUPAC name of 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene (CID 157196782) is 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene.
What is the SMILES notation for 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene?
The canonical SMILES for 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene is CC1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)O1.CN1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCNCCO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCN2.c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCNCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCNCCCN2.
What is the InChIKey of 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene?
The InChIKey is AQIKUWVEENCDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C18H22N6.C17H18FN5O.5C17H19N5O.C16H17FN6/c1-2-10-21-18-7-11-24-19(23-18)17(14-22-24)15-5-3-6-16(13-15)25-12-4-9-20-8-1;1-4-14-12-15(5-1)20-9-2-7-19-8-3-10-21-17-6-11-24-18(23-17)16(14)13-22-24;18-15-3-2-12-10-13(15)14-11-21-23-8-4-16(22-17(14)23)20-6-1-5-19-7-9-24-12;1-21-9-6-18-7-10-23-14-4-2-3-13(11-14)15-12-19-22-8-5-16(21)20-17(15)22;1-12-10-18-6-7-19-16-5-8-22-17(21-16)15(11-20-22)13-3-2-4-14(9-13)23-12;1-3-13-11-14(4-1)23-10-9-18-7-2-8-19-16-5-6-17-20-12-15(13)22(17)21-16;1-3-13-11-14(4-1)19-8-7-18-6-2-10-23-16-5-9-22-17(21-16)15(13)12-20-22;1-3-13-11-14(4-1)19-7-2-6-18-8-10-23-16-5-9-22-17(21-16)15(13)12-20-22;17-14-2-1-11-9-12(14)13-10-21-23-8-3-15(22-16(13)23)20-7-5-18-4-6-19-11/h3,5-7,11,13-14,20H,1-2,4,8-10,12H2,(H,21,23);1,4-6,11-13,19-20H,2-3,7-10H2,(H,21,23);2-4,8,10-11,19H,1,5-7,9H2,(H,20,22);2-5,8,11-12,18H,6-7,9-10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3,(H,19,21);1,3-6,11-12,18H,2,7-10H2,(H,19,21);2*1,3-5,9,11-12,18-19H,2,6-8,10H2;1-3,8-10,18-19H,4-7H2,(H,20,22).
What are the key properties of 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene?
3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene has a molecular weight of 2846.42 g/mol, XLogP of 20.38, 0 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;3-fluoro-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene;7,11,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;8-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;13-methyl-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;7-oxa-10,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;14-oxa-7,10,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene is sourced from PubChem (CID 157196782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).