11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide

C141H136Cl2F2N28O3S8 — CID 161128931

IUPAC11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide
SMILESCC1=NCc2c1sc1nc(C)ccc21.COc1cc(OC)cc(C(C)Nc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(F)c(C)c3)nn(C)c12.Cc1cc(C)cc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1ccc2c3c(sc2n1)C(NC(=O)c1ccccc1)=NC3.Cc1nc2sc3c(Nc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1F
InChIInChI=1S/C21H24N4O2S.C20H22N4S.C19H19FN4S.C18H15ClFN3S.C18H18N4S.C17H15ClN4S.C17H13N3OS.C11H10N2S/c1-11-7-12(2)22-21-17(11)18-19(28-21)20(24-25(18)4)23-13(3)14-8-15(26-5)10-16(9-14)27-6;1-11-6-12(2)8-15(7-11)10-21-19-18-17(24(5)23-19)16-13(3)9-14(4)22-20(16)25-18;1-10-8-13(5-6-14(10)20)9-21-18-17-16(24(4)23-18)15-11(2)7-12(3)22-19(15)25-17;1-9-14-12-8-22-17(21-7-11-5-3-4-6-13(11)20)16(12)24-18(14)23-10(2)15(9)19;1-11-4-7-13(8-5-11)10-19-17-16-15(22(3)21-17)14-9-6-12(2)20-18(14)23-16;1-9-12-14-15(23-17(12)19-10(2)13(9)18)16(21-22(14)3)20-11-7-5-4-6-8-11;1-10-7-8-12-13-9-18-15(14(13)22-17(12)19-10)20-16(21)11-5-3-2-4-6-11;1-6-3-4-8-9-5-12-7(2)10(9)14-11(8)13-6/h7-10,13H,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,21,23);5-8H,9H2,1-4H3,(H,21,23);3-6H,7-8H2,1-2H3,(H,21,22);4-9H,10H2,1-3H3,(H,19,21);4-8H,1-3H3,(H,20,21);2-8H,9H2,1H3,(H,18,20,21);3-4H,5H2,1-2H3
InChIKeyULXRVVAZPXOUFC-UHFFFAOYSA-N
MW2636.27 g/mol
LogP35.47
Rot. Bonds19

About 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide

11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide (PubChem CID 161128931) has the molecular formula C141H136Cl2F2N28O3S8 and a molecular weight of 2636.27 g/mol. Its IUPAC name is 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide.

Molecular Properties

Compound Name11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide
PubChem CID161128931
Molecular FormulaC141H136Cl2F2N28O3S8
Molecular Weight2636.27 g/mol
Exact Mass2632.85
IUPAC Name11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide
SMILESCC1=NCc2c1sc1nc(C)ccc21.COc1cc(OC)cc(C(C)Nc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(F)c(C)c3)nn(C)c12.Cc1cc(C)cc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1ccc2c3c(sc2n1)C(NC(=O)c1ccccc1)=NC3.Cc1nc2sc3c(Nc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1F
InChIInChI=1S/C21H24N4O2S.C20H22N4S.C19H19FN4S.C18H15ClFN3S.C18H18N4S.C17H15ClN4S.C17H13N3OS.C11H10N2S/c1-11-7-12(2)22-21-17(11)18-19(28-21)20(24-25(18)4)23-13(3)14-8-15(26-5)10-16(9-14)27-6;1-11-6-12(2)8-15(7-11)10-21-19-18-17(24(5)23-19)16-13(3)9-14(4)22-20(16)25-18;1-10-8-13(5-6-14(10)20)9-21-18-17-16(24(4)23-18)15-11(2)7-12(3)22-19(15)25-17;1-9-14-12-8-22-17(21-7-11-5-3-4-6-13(11)20)16(12)24-18(14)23-10(2)15(9)19;1-11-4-7-13(8-5-11)10-19-17-16-15(22(3)21-17)14-9-6-12(2)20-18(14)23-16;1-9-12-14-15(23-17(12)19-10(2)13(9)18)16(21-22(14)3)20-11-7-5-4-6-8-11;1-10-7-8-12-13-9-18-15(14(13)22-17(12)19-10)20-16(21)11-5-3-2-4-6-11;1-6-3-4-8-9-5-12-7(2)10(9)14-11(8)13-6/h7-10,13H,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,21,23);5-8H,9H2,1-4H3,(H,21,23);3-6H,7-8H2,1-2H3,(H,21,22);4-9H,10H2,1-3H3,(H,19,21);4-8H,1-3H3,(H,20,21);2-8H,9H2,1H3,(H,18,20,21);3-4H,5H2,1-2H3
InChIKeyULXRVVAZPXOUFC-UHFFFAOYSA-N
XLogP35.47
TPSA349.04 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002636.27
LogP ≤ 535.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Analyze 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide?
The IUPAC name of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide (CID 161128931) is 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide.
What is the SMILES notation for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide?
The canonical SMILES for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide is CC1=NCc2c1sc1nc(C)ccc21.COc1cc(OC)cc(C(C)Nc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(F)c(C)c3)nn(C)c12.Cc1cc(C)cc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c1.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1ccc2c3c(sc2n1)C(NC(=O)c1ccccc1)=NC3.Cc1nc2sc3c(Nc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1F.
What is the InChIKey of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide?
The InChIKey is ULXRVVAZPXOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C20H22N4S.C19H19FN4S.C18H15ClFN3S.C18H18N4S.C17H15ClN4S.C17H13N3OS.C11H10N2S/c1-11-7-12(2)22-21-17(11)18-19(28-21)20(24-25(18)4)23-13(3)14-8-15(26-5)10-16(9-14)27-6;1-11-6-12(2)8-15(7-11)10-21-19-18-17(24(5)23-19)16-13(3)9-14(4)22-20(16)25-18;1-10-8-13(5-6-14(10)20)9-21-18-17-16(24(4)23-18)15-11(2)7-12(3)22-19(15)25-17;1-9-14-12-8-22-17(21-7-11-5-3-4-6-13(11)20)16(12)24-18(14)23-10(2)15(9)19;1-11-4-7-13(8-5-11)10-19-17-16-15(22(3)21-17)14-9-6-12(2)20-18(14)23-16;1-9-12-14-15(23-17(12)19-10(2)13(9)18)16(21-22(14)3)20-11-7-5-4-6-8-11;1-10-7-8-12-13-9-18-15(14(13)22-17(12)19-10)20-16(21)11-5-3-2-4-6-11;1-6-3-4-8-9-5-12-7(2)10(9)14-11(8)13-6/h7-10,13H,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,21,23);5-8H,9H2,1-4H3,(H,21,23);3-6H,7-8H2,1-2H3,(H,21,22);4-9H,10H2,1-3H3,(H,19,21);4-8H,1-3H3,(H,20,21);2-8H,9H2,1H3,(H,18,20,21);3-4H,5H2,1-2H3.
What are the key properties of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide?
11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide has a molecular weight of 2636.27 g/mol, XLogP of 35.47, 19 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-phenyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-[1-(3,5-dimethoxyphenyl)ethyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(3,5-dimethylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide is sourced from PubChem (CID 161128931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).