2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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

C125H142F3N35O8S — CID 161454903

IUPAC2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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
SMILESCNCCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1.FC(F)(F)c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2.NCCN1CCNc2ccn3ncc(c3n2)-c2cccc(c2)OCC1.c1cc2cc(c1)-c1cnc3ccc(nn13)SCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCO2
InChIInChI=1S/C19H23N5O2.C18H18F3N5O.C18H22N6O.2C18H21N5O.C17H19N5S.C17H18N4O2/c1-20-6-8-23-9-11-25-16-4-2-3-15(13-16)17-14-21-24-7-5-18(22-19(17)24)26-12-10-23;19-18(20,21)13-8-12-9-14(10-13)27-7-5-22-3-1-4-23-16-2-6-26-17(25-16)15(12)11-24-26;19-5-8-23-9-6-20-17-4-7-24-18(22-17)16(13-21-24)14-2-1-3-15(12-14)25-11-10-23;1-4-14-12-15(5-1)24-11-3-8-19-7-2-9-20-17-6-10-23-18(22-17)16(14)13-21-23;1-4-14-12-15(5-1)20-9-2-7-19-8-3-11-24-17-6-10-23-18(22-17)16(14)13-21-23;1-3-13-11-14(4-1)19-8-2-7-18-9-10-23-17-6-5-16-20-12-15(13)22(16)21-17;1-3-13-11-14(4-1)22-10-7-18-6-2-9-23-16-5-8-21-17(20-16)15(13)12-19-21/h2-5,7,13-14,20H,6,8-12H2,1H3;2,6,8-11,22H,1,3-5,7H2,(H,23,25);1-4,7,12-13H,5-6,8-11,19H2,(H,20,22);1,4-6,10,12-13,19H,2-3,7-9,11H2,(H,20,22);1,4-6,10,12-13,19-20H,2-3,7-9,11H2;1,3-6,11-12,18-19H,2,7-10H2;1,3-5,8,11-12,18H,2,6-7,9-10H2
InChIKeyWBAHVDBEMPTQLN-UHFFFAOYSA-N
MW2351.81 g/mol
LogP16.53
Rot. Bonds5

About 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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

2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 (PubChem CID 161454903) has the molecular formula C125H142F3N35O8S and a molecular weight of 2351.81 g/mol. Its IUPAC name is 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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.

Molecular Properties

Compound Name2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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
PubChem CID161454903
Molecular FormulaC125H142F3N35O8S
Molecular Weight2351.81 g/mol
Exact Mass2350.15
IUPAC Name2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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
SMILESCNCCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1.FC(F)(F)c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2.NCCN1CCNc2ccn3ncc(c3n2)-c2cccc(c2)OCC1.c1cc2cc(c1)-c1cnc3ccc(nn13)SCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCO2
InChIInChI=1S/C19H23N5O2.C18H18F3N5O.C18H22N6O.2C18H21N5O.C17H19N5S.C17H18N4O2/c1-20-6-8-23-9-11-25-16-4-2-3-15(13-16)17-14-21-24-7-5-18(22-19(17)24)26-12-10-23;19-18(20,21)13-8-12-9-14(10-13)27-7-5-22-3-1-4-23-16-2-6-26-17(25-16)15(12)11-24-26;19-5-8-23-9-6-20-17-4-7-24-18(22-17)16(13-21-24)14-2-1-3-15(12-14)25-11-10-23;1-4-14-12-15(5-1)24-11-3-8-19-7-2-9-20-17-6-10-23-18(22-17)16(14)13-21-23;1-4-14-12-15(5-1)20-9-2-7-19-8-3-11-24-17-6-10-23-18(22-17)16(14)13-21-23;1-3-13-11-14(4-1)19-8-2-7-18-9-10-23-17-6-5-16-20-12-15(13)22(16)21-17;1-3-13-11-14(4-1)22-10-7-18-6-2-9-23-16-5-8-21-17(20-16)15(13)12-19-21/h2-5,7,13-14,20H,6,8-12H2,1H3;2,6,8-11,22H,1,3-5,7H2,(H,23,25);1-4,7,12-13H,5-6,8-11,19H2,(H,20,22);1,4-6,10,12-13,19H,2-3,7-9,11H2,(H,20,22);1,4-6,10,12-13,19-20H,2-3,7-9,11H2;1,3-6,11-12,18-19H,2,7-10H2;1,3-5,8,11-12,18H,2,6-7,9-10H2
InChIKeyWBAHVDBEMPTQLN-UHFFFAOYSA-N
XLogP16.53
TPSA450.00 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds5
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.81
LogP ≤ 516.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 with MolForge

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N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;[4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol;2-[4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 158721547
3-(1,1-Difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;3-(1,1-difluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine;5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 160010351

Frequently Asked Questions

What is the IUPAC name of 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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?
The IUPAC name of 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 (CID 161454903) is 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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.
What is the SMILES notation for 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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?
The canonical SMILES for 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 is CNCCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1.FC(F)(F)c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2.NCCN1CCNc2ccn3ncc(c3n2)-c2cccc(c2)OCC1.c1cc2cc(c1)-c1cnc3ccc(nn13)SCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCCO2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCCN2.c1cc2cc(c1)-c1cnn3ccc(nc13)OCCCNCCO2.
What is the InChIKey of 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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?
The InChIKey is WBAHVDBEMPTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C18H18F3N5O.C18H22N6O.2C18H21N5O.C17H19N5S.C17H18N4O2/c1-20-6-8-23-9-11-25-16-4-2-3-15(13-16)17-14-21-24-7-5-18(22-19(17)24)26-12-10-23;19-18(20,21)13-8-12-9-14(10-13)27-7-5-22-3-1-4-23-16-2-6-26-17(25-16)15(12)11-24-26;19-5-8-23-9-6-20-17-4-7-24-18(22-17)16(13-21-24)14-2-1-3-15(12-14)25-11-10-23;1-4-14-12-15(5-1)24-11-3-8-19-7-2-9-20-17-6-10-23-18(22-17)16(14)13-21-23;1-4-14-12-15(5-1)20-9-2-7-19-8-3-11-24-17-6-10-23-18(22-17)16(14)13-21-23;1-3-13-11-14(4-1)19-8-2-7-18-9-10-23-17-6-5-16-20-12-15(13)22(16)21-17;1-3-13-11-14(4-1)22-10-7-18-6-2-9-23-16-5-8-21-17(20-16)15(13)12-19-21/h2-5,7,13-14,20H,6,8-12H2,1H3;2,6,8-11,22H,1,3-5,7H2,(H,23,25);1-4,7,12-13H,5-6,8-11,19H2,(H,20,22);1,4-6,10,12-13,19H,2-3,7-9,11H2,(H,20,22);1,4-6,10,12-13,19-20H,2-3,7-9,11H2;1,3-6,11-12,18-19H,2,7-10H2;1,3-5,8,11-12,18H,2,6-7,9-10H2.
What are the key properties of 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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?
2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 has a molecular weight of 2351.81 g/mol, XLogP of 16.53, 5 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)-N-methylethanamine;7,14-dioxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;2-(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-heptaen-10-yl)ethanamine;7-oxa-11,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;15-oxa-7,11,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaene;14-thia-7,11,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaene;4-(trifluoromethyl)-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 is sourced from PubChem (CID 161454903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).