3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol

C153H137Cl4F7N34O9 — CID 157460584

IUPAC3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
SMILESCCCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.CCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.COCCOc1ccc(Cl)c(-c2ncc3c(C)nc4ccc(C)nc4n23)c1.Cc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1.Cc1ccc2nc(C)c3nnc(-c4cccc(OCCCC(F)(F)F)c4)n3c2n1.Cc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3F)ncc12.Cc1nc2cccnc2n2c(-c3cccc(OCCCO)c3)ncc12.Cc1nc2cccnc2n2c(-c3cccnc3)ncc12
InChIInChI=1S/C21H18ClF3N4O2.C20H19ClN4O2.C20H19ClN4.C20H18F3N5O.C19H17ClN4.C19H17FN4O2.C19H18N4O2.C15H11N5/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25;1-12-4-7-17-20(23-12)25-18(13(2)24-17)11-22-19(25)15-10-14(5-6-16(15)21)27-9-8-26-3;1-3-4-6-14-8-9-16(21)15(11-14)19-23-12-18-13(2)24-17-7-5-10-22-20(17)25(18)19;1-12-7-8-16-19(24-12)28-17(13(2)25-16)26-27-18(28)14-5-3-6-15(11-14)29-10-4-9-20(21,22)23;1-3-5-13-7-8-15(20)14(10-13)18-22-11-17-12(2)23-16-6-4-9-21-19(16)24(17)18;1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25;1-13-17-12-21-18(23(17)19-16(22-13)7-3-8-20-19)14-5-2-6-15(11-14)25-10-4-9-24;1-10-13-9-18-14(11-4-2-6-16-8-11)20(13)15-12(19-10)5-3-7-17-15/h4-7,10-11H,3,8-9H2,1-2H3;4-7,10-11H,8-9H2,1-3H3;5,7-12H,3-4,6H2,1-2H3;3,5-8,11H,4,9-10H2,1-2H3;4,6-11H,3,5H2,1-2H3;2,4-7,10-11,25H,3,8-9H2,1H3;2-3,5-8,11-12,24H,4,9-10H2,1H3;2-9H,1H3
InChIKeyBTWLWGMDBDSJKB-UHFFFAOYSA-N
MW2870.81 g/mol
LogP33.36
Rot. Bonds34

About 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol

3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol (PubChem CID 157460584) has the molecular formula C153H137Cl4F7N34O9 and a molecular weight of 2870.81 g/mol. Its IUPAC name is 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
PubChem CID157460584
Molecular FormulaC153H137Cl4F7N34O9
Molecular Weight2870.81 g/mol
Exact Mass2867.00
IUPAC Name3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
SMILESCCCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.CCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.COCCOc1ccc(Cl)c(-c2ncc3c(C)nc4ccc(C)nc4n23)c1.Cc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1.Cc1ccc2nc(C)c3nnc(-c4cccc(OCCCC(F)(F)F)c4)n3c2n1.Cc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3F)ncc12.Cc1nc2cccnc2n2c(-c3cccc(OCCCO)c3)ncc12.Cc1nc2cccnc2n2c(-c3cccnc3)ncc12
InChIInChI=1S/C21H18ClF3N4O2.C20H19ClN4O2.C20H19ClN4.C20H18F3N5O.C19H17ClN4.C19H17FN4O2.C19H18N4O2.C15H11N5/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25;1-12-4-7-17-20(23-12)25-18(13(2)24-17)11-22-19(25)15-10-14(5-6-16(15)21)27-9-8-26-3;1-3-4-6-14-8-9-16(21)15(11-14)19-23-12-18-13(2)24-17-7-5-10-22-20(17)25(18)19;1-12-7-8-16-19(24-12)28-17(13(2)25-16)26-27-18(28)14-5-3-6-15(11-14)29-10-4-9-20(21,22)23;1-3-5-13-7-8-15(20)14(10-13)18-22-11-17-12(2)23-16-6-4-9-21-19(16)24(17)18;1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25;1-13-17-12-21-18(23(17)19-16(22-13)7-3-8-20-19)14-5-2-6-15(11-14)25-10-4-9-24;1-10-13-9-18-14(11-4-2-6-16-8-11)20(13)15-12(19-10)5-3-7-17-15/h4-7,10-11H,3,8-9H2,1-2H3;4-7,10-11H,8-9H2,1-3H3;5,7-12H,3-4,6H2,1-2H3;3,5-8,11H,4,9-10H2,1-2H3;4,6-11H,3,5H2,1-2H3;2,4-7,10-11,25H,3,8-9H2,1H3;2-3,5-8,11-12,24H,4,9-10H2,1H3;2-9H,1H3
InChIKeyBTWLWGMDBDSJKB-UHFFFAOYSA-N
XLogP33.36
TPSA475.49 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds34
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002870.81
LogP ≤ 533.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol (CID 157460584) is 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol is CCCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.CCCc1ccc(Cl)c(-c2ncc3c(C)nc4cccnc4n23)c1.COCCOc1ccc(Cl)c(-c2ncc3c(C)nc4ccc(C)nc4n23)c1.Cc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1.Cc1ccc2nc(C)c3nnc(-c4cccc(OCCCC(F)(F)F)c4)n3c2n1.Cc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3F)ncc12.Cc1nc2cccnc2n2c(-c3cccc(OCCCO)c3)ncc12.Cc1nc2cccnc2n2c(-c3cccnc3)ncc12.
What is the InChIKey of 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The InChIKey is BTWLWGMDBDSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2.C20H19ClN4O2.C20H19ClN4.C20H18F3N5O.C19H17ClN4.C19H17FN4O2.C19H18N4O2.C15H11N5/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25;1-12-4-7-17-20(23-12)25-18(13(2)24-17)11-22-19(25)15-10-14(5-6-16(15)21)27-9-8-26-3;1-3-4-6-14-8-9-16(21)15(11-14)19-23-12-18-13(2)24-17-7-5-10-22-20(17)25(18)19;1-12-7-8-16-19(24-12)28-17(13(2)25-16)26-27-18(28)14-5-3-6-15(11-14)29-10-4-9-20(21,22)23;1-3-5-13-7-8-15(20)14(10-13)18-22-11-17-12(2)23-16-6-4-9-21-19(16)24(17)18;1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25;1-13-17-12-21-18(23(17)19-16(22-13)7-3-8-20-19)14-5-2-6-15(11-14)25-10-4-9-24;1-10-13-9-18-14(11-4-2-6-16-8-11)20(13)15-12(19-10)5-3-7-17-15/h4-7,10-11H,3,8-9H2,1-2H3;4-7,10-11H,8-9H2,1-3H3;5,7-12H,3-4,6H2,1-2H3;3,5-8,11H,4,9-10H2,1-2H3;4,6-11H,3,5H2,1-2H3;2,4-7,10-11,25H,3,8-9H2,1H3;2-3,5-8,11-12,24H,4,9-10H2,1H3;2-9H,1H3.
What are the key properties of 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol has a molecular weight of 2870.81 g/mol, XLogP of 33.36, 34 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-2-chlorophenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(2-methoxyethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-(2-chloro-5-propylphenyl)-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;7,12-dimethyl-3-[3-(4,4,4-trifluorobutoxy)phenyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[4-fluoro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol;7-methyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 157460584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).