4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C113H129FN22O25S5 — CID 158584165

IUPAC4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O.COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1.CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCOCC5)n3)OCC3COCCN43)cccc2[nH]1
InChIInChI=1S/C24H28N4O6S.C24H28N4O5S.C23H25FN4O5S.C22H25N5O5S.C20H23N5O4S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20;1-15-12-18-17(4-3-5-19(18)25-15)22-26-21(24(34(2,29)30)6-9-31-10-7-24)20-23(27-22)28-8-11-32-13-16(28)14-33-20;1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18;1-33(28,29)22(4-9-30-10-5-22)18-17-21(27-8-11-31-12-14(27)13-32-17)26-20(25-18)16-3-7-24-19-15(16)2-6-23-19;1-20(2,30(3,26)27)16-15-19(25-8-9-28-10-12(25)11-29-15)24-18(23-16)14-5-7-22-17-13(14)4-6-21-17/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3;3-5,12,16,25H,6-11,13-14H2,1-2H3;2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3;2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,24);4-7,12H,8-11H2,1-3H3,(H,21,22)
InChIKeyHTPQYSFHTANSDK-UHFFFAOYSA-N
MW2374.74 g/mol
LogP10.84
Rot. Bonds16

About 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 158584165) has the molecular formula C113H129FN22O25S5 and a molecular weight of 2374.74 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID158584165
Molecular FormulaC113H129FN22O25S5
Molecular Weight2374.74 g/mol
Exact Mass2372.81
IUPAC Name4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O.COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1.CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCOCC5)n3)OCC3COCCN43)cccc2[nH]1
InChIInChI=1S/C24H28N4O6S.C24H28N4O5S.C23H25FN4O5S.C22H25N5O5S.C20H23N5O4S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20;1-15-12-18-17(4-3-5-19(18)25-15)22-26-21(24(34(2,29)30)6-9-31-10-7-24)20-23(27-22)28-8-11-32-13-16(28)14-33-20;1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18;1-33(28,29)22(4-9-30-10-5-22)18-17-21(27-8-11-31-12-14(27)13-32-17)26-20(25-18)16-3-7-24-19-15(16)2-6-23-19;1-20(2,30(3,26)27)16-15-19(25-8-9-28-10-12(25)11-29-15)24-18(23-16)14-5-7-22-17-13(14)4-6-21-17/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3;3-5,12,16,25H,6-11,13-14H2,1-2H3;2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3;2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,24);4-7,12H,8-11H2,1-3H3,(H,21,22)
InChIKeyHTPQYSFHTANSDK-UHFFFAOYSA-N
XLogP10.84
TPSA558.98 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002374.74
LogP ≤ 510.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Related Compounds

4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 86269001
(10S)-4-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86270198
(10S)-4-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86270383
(10S)-4-(6-methoxy-1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86270385
(10S)-4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 118684038
4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86268798
4-(7-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86269002
(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 160824888
6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 161721636
5-[3-(7-methoxyquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;4-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyridin-2-amine;4-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-3-sulfonamide;4-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;6-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;2-methyl-6-[3-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;N-(3-methylphenyl)-5-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1H-1,2,4-triazol-3-amine;N-(3-methylphenyl)-5-[3-[[3-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
CID 161752338
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine
CID 165051341
4-(6-methoxy-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123301499

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 158584165) is 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OCC1COCCN21)S(C)(=O)=O.COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1.CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCOCC5)n3)OCC3COCCN43)cccc2[nH]1.
What is the InChIKey of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is HTPQYSFHTANSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S.C24H28N4O5S.C23H25FN4O5S.C22H25N5O5S.C20H23N5O4S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20;1-15-12-18-17(4-3-5-19(18)25-15)22-26-21(24(34(2,29)30)6-9-31-10-7-24)20-23(27-22)28-8-11-32-13-16(28)14-33-20;1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18;1-33(28,29)22(4-9-30-10-5-22)18-17-21(27-8-11-31-12-14(27)13-32-17)26-20(25-18)16-3-7-24-19-15(16)2-6-23-19;1-20(2,30(3,26)27)16-15-19(25-8-9-28-10-12(25)11-29-15)24-18(23-16)14-5-7-22-17-13(14)4-6-21-17/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3;3-5,12,16,25H,6-11,13-14H2,1-2H3;2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3;2-3,6-7,14H,4-5,8-13H2,1H3,(H,23,24);4-7,12H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 2374.74 g/mol, XLogP of 10.84, 16 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;4-(2-methyl-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(4-methylsulfonyloxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;6-(2-methylsulfonylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 158584165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).