3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C129H88F2N30O11S4 — CID 158759603

IUPAC3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.CS(=O)(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CS(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(F)ccc3O)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(O)cc(F)c3)cc12
InChIInChI=1S/C20H14N4O.2C19H15N5O2S.C19H14N4O2S.C18H12N4O2S.2C17H9FN4O/c1-12(25)6-13-2-4-14(5-3-13)15-7-18-17-8-16(9-21)22-11-19(17)24-20(18)23-10-15;1-24(2)27(25,26)15-5-3-12(4-6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-24(2)27(25,26)15-5-3-4-12(6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-26(24,25)11-12-2-4-13(5-3-12)14-6-17-16-7-15(8-20)21-10-18(16)23-19(17)22-9-14;1-25(23,24)14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12;18-11-1-9(2-13(23)4-11)10-3-15-14-5-12(6-19)20-8-16(14)22-17(15)21-7-10;18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h2-5,7-8,10-11H,6H2,1H3,(H,23,24);2*3-8,10-11H,1-2H3,(H,22,23);2-7,9-10H,11H2,1H3,(H,22,23);2-7,9-10H,1H3,(H,21,22);2*1-5,7-8,23H,(H,21,22)
InChIKeyIOMMTOLQYBRRAF-UHFFFAOYSA-N
MW2400.59 g/mol
LogP22.82
Rot. Bonds16

About 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 158759603) has the molecular formula C129H88F2N30O11S4 and a molecular weight of 2400.59 g/mol. Its IUPAC name is 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID158759603
Molecular FormulaC129H88F2N30O11S4
Molecular Weight2400.59 g/mol
Exact Mass2398.61
IUPAC Name3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.CS(=O)(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CS(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(F)ccc3O)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(O)cc(F)c3)cc12
InChIInChI=1S/C20H14N4O.2C19H15N5O2S.C19H14N4O2S.C18H12N4O2S.2C17H9FN4O/c1-12(25)6-13-2-4-14(5-3-13)15-7-18-17-8-16(9-21)22-11-19(17)24-20(18)23-10-15;1-24(2)27(25,26)15-5-3-12(4-6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-24(2)27(25,26)15-5-3-4-12(6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-26(24,25)11-12-2-4-13(5-3-12)14-6-17-16-7-15(8-20)21-10-18(16)23-19(17)22-9-14;1-25(23,24)14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12;18-11-1-9(2-13(23)4-11)10-3-15-14-5-12(6-19)20-8-16(14)22-17(15)21-7-10;18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h2-5,7-8,10-11H,6H2,1H3,(H,23,24);2*3-8,10-11H,1-2H3,(H,22,23);2-7,9-10H,11H2,1H3,(H,22,23);2-7,9-10H,1H3,(H,21,22);2*1-5,7-8,23H,(H,21,22)
InChIKeyIOMMTOLQYBRRAF-UHFFFAOYSA-N
XLogP22.82
TPSA658.09 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002400.59
LogP ≤ 522.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

N-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]acetamide;12-[2-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[2-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 161106268
12-(2-Chloro-5-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-chloro-5-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-fluoro-5-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 159878558
3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-fluoro-4-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-propan-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 160469231
12-(3-chloro-5-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 161842382

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 158759603) is 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CC(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.CS(=O)(=O)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CS(=O)(=O)c1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(F)ccc3O)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(O)cc(F)c3)cc12.
What is the InChIKey of 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is IOMMTOLQYBRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O.2C19H15N5O2S.C19H14N4O2S.C18H12N4O2S.2C17H9FN4O/c1-12(25)6-13-2-4-14(5-3-13)15-7-18-17-8-16(9-21)22-11-19(17)24-20(18)23-10-15;1-24(2)27(25,26)15-5-3-12(4-6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-24(2)27(25,26)15-5-3-4-12(6-15)13-7-17-16-8-14(9-20)21-11-18(16)23-19(17)22-10-13;1-26(24,25)11-12-2-4-13(5-3-12)14-6-17-16-7-15(8-20)21-10-18(16)23-19(17)22-9-14;1-25(23,24)14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12;18-11-1-9(2-13(23)4-11)10-3-15-14-5-12(6-19)20-8-16(14)22-17(15)21-7-10;18-10-1-2-16(23)12(4-10)9-3-14-13-5-11(6-19)20-8-15(13)22-17(14)21-7-9/h2-5,7-8,10-11H,6H2,1H3,(H,23,24);2*3-8,10-11H,1-2H3,(H,22,23);2-7,9-10H,11H2,1H3,(H,22,23);2-7,9-10H,1H3,(H,21,22);2*1-5,7-8,23H,(H,21,22).
What are the key properties of 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 2400.59 g/mol, XLogP of 22.82, 16 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-dimethylbenzenesulfonamide;12-(3-fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(5-fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(methylsulfonylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3-methylsulfonylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-oxopropyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 158759603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).