11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one

C190H182F2N30O6S — CID 158552704

IUPAC11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one
SMILESC.C.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncn1C(C)C.C=C1NN=C2c3c(cccc31)NC(c1ccc(CN3CCN(CC)CC3)cc1)C2c1ccccc1.CCCc1cccc(C2C3=NCC(=O)c4cc(F)cc(c43)NC2c2ccccc2)c1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2nccn2C)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ncnn1C)C(c1ccc(F)cc1)C2.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1ccoc1.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1cncs1
InChIInChI=1S/C30H33N5.C26H23FN2O.C24H24N4.C23H24N6O.C23H21N3.C21H18FN5O.C21H16N2O2.C20H15N3OS.2CH4/c1-3-34-16-18-35(19-17-34)20-22-12-14-24(15-13-22)29-27(23-8-5-4-6-9-23)30-28-25(21(2)32-33-30)10-7-11-26(28)31-29;1-2-7-16-8-6-11-18(12-16)23-25(17-9-4-3-5-10-17)29-21-14-19(27)13-20-22(30)15-28-26(23)24(20)21;1-15(2)28-14-25-13-21(28)23-20(17-8-5-4-6-9-17)12-18-10-7-11-19-16(3)26-27-24(23)22(18)19;1-28(2)13-14-7-9-15(10-8-14)20-19(22-24-11-12-29(22)3)21-18-16(23(30)27-26-21)5-4-6-17(18)25-20;1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18;1-11-7-13-9-15(12-3-5-14(22)6-4-12)18(20-23-10-24-27(20)2)19-17(13)16(8-11)21(28)26-25-19;24-21-16-8-4-7-14-11-17(13-5-2-1-3-6-13)19(15-9-10-25-12-15)20(18(14)16)22-23-21;24-20-14-8-4-7-13-9-15(12-5-2-1-3-6-12)18(16-10-21-11-25-16)19(17(13)14)22-23-20;;/h4-15,27,29,31-32H,2-3,16-20H2,1H3;3-6,8-14,23,25,29H,2,7,15H2,1H3;4-11,13-15,20,23,26H,3,12H2,1-2H3;4-12,19-20,25H,13H2,1-3H3,(H,27,30);3-11,19,22,25H,2,12-13H2,1H3;3-8,10,15,18H,9H2,1-2H3,(H,26,28);1-10,12,17,19H,11H2,(H,23,24);1-8,10-11,15,18H,9H2,(H,23,24);2*1H4
InChIKeyHPXNNGROUBJXOT-UHFFFAOYSA-N
MW3051.81 g/mol
LogP35.40
Rot. Bonds24

About 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one

11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one (PubChem CID 158552704) has the molecular formula C190H182F2N30O6S and a molecular weight of 3051.81 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one.

Molecular Properties

Compound Name11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one
PubChem CID158552704
Molecular FormulaC190H182F2N30O6S
Molecular Weight3051.81 g/mol
Exact Mass3049.45
IUPAC Name11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one
SMILESC.C.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncn1C(C)C.C=C1NN=C2c3c(cccc31)NC(c1ccc(CN3CCN(CC)CC3)cc1)C2c1ccccc1.CCCc1cccc(C2C3=NCC(=O)c4cc(F)cc(c43)NC2c2ccccc2)c1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2nccn2C)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ncnn1C)C(c1ccc(F)cc1)C2.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1ccoc1.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1cncs1
InChIInChI=1S/C30H33N5.C26H23FN2O.C24H24N4.C23H24N6O.C23H21N3.C21H18FN5O.C21H16N2O2.C20H15N3OS.2CH4/c1-3-34-16-18-35(19-17-34)20-22-12-14-24(15-13-22)29-27(23-8-5-4-6-9-23)30-28-25(21(2)32-33-30)10-7-11-26(28)31-29;1-2-7-16-8-6-11-18(12-16)23-25(17-9-4-3-5-10-17)29-21-14-19(27)13-20-22(30)15-28-26(23)24(20)21;1-15(2)28-14-25-13-21(28)23-20(17-8-5-4-6-9-17)12-18-10-7-11-19-16(3)26-27-24(23)22(18)19;1-28(2)13-14-7-9-15(10-8-14)20-19(22-24-11-12-29(22)3)21-18-16(23(30)27-26-21)5-4-6-17(18)25-20;1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18;1-11-7-13-9-15(12-3-5-14(22)6-4-12)18(20-23-10-24-27(20)2)19-17(13)16(8-11)21(28)26-25-19;24-21-16-8-4-7-14-11-17(13-5-2-1-3-6-13)19(15-9-10-25-12-15)20(18(14)16)22-23-21;24-20-14-8-4-7-13-9-15(12-5-2-1-3-6-12)18(16-10-21-11-25-16)19(17(13)14)22-23-20;;/h4-15,27,29,31-32H,2-3,16-20H2,1H3;3-6,8-14,23,25,29H,2,7,15H2,1H3;4-11,13-15,20,23,26H,3,12H2,1-2H3;4-12,19-20,25H,13H2,1-3H3,(H,27,30);3-11,19,22,25H,2,12-13H2,1H3;3-8,10,15,18H,9H2,1-2H3,(H,26,28);1-10,12,17,19H,11H2,(H,23,24);1-8,10-11,15,18H,9H2,(H,23,24);2*1H4
InChIKeyHPXNNGROUBJXOT-UHFFFAOYSA-N
XLogP35.40
TPSA436.15 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003051.81
LogP ≤ 535.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?
The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one (CID 158552704) is 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one.
What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?
The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one is C.C.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncn1C(C)C.C=C1NN=C2c3c(cccc31)NC(c1ccc(CN3CCN(CC)CC3)cc1)C2c1ccccc1.CCCc1cccc(C2C3=NCC(=O)c4cc(F)cc(c43)NC2c2ccccc2)c1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2nccn2C)cc1.Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1ncnn1C)C(c1ccc(F)cc1)C2.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1ccoc1.O=c1[nH]nc2c3c(cccc13)CC(c1ccccc1)C2c1cncs1.
What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?
The InChIKey is HPXNNGROUBJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5.C26H23FN2O.C24H24N4.C23H24N6O.C23H21N3.C21H18FN5O.C21H16N2O2.C20H15N3OS.2CH4/c1-3-34-16-18-35(19-17-34)20-22-12-14-24(15-13-22)29-27(23-8-5-4-6-9-23)30-28-25(21(2)32-33-30)10-7-11-26(28)31-29;1-2-7-16-8-6-11-18(12-16)23-25(17-9-4-3-5-10-17)29-21-14-19(27)13-20-22(30)15-28-26(23)24(20)21;1-15(2)28-14-25-13-21(28)23-20(17-8-5-4-6-9-17)12-18-10-7-11-19-16(3)26-27-24(23)22(18)19;1-28(2)13-14-7-9-15(10-8-14)20-19(22-24-11-12-29(22)3)21-18-16(23(30)27-26-21)5-4-6-17(18)25-20;1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18;1-11-7-13-9-15(12-3-5-14(22)6-4-12)18(20-23-10-24-27(20)2)19-17(13)16(8-11)21(28)26-25-19;24-21-16-8-4-7-14-11-17(13-5-2-1-3-6-13)19(15-9-10-25-12-15)20(18(14)16)22-23-21;24-20-14-8-4-7-13-9-15(12-5-2-1-3-6-12)18(16-10-21-11-25-16)19(17(13)14)22-23-20;;/h4-15,27,29,31-32H,2-3,16-20H2,1H3;3-6,8-14,23,25,29H,2,7,15H2,1H3;4-11,13-15,20,23,26H,3,12H2,1-2H3;4-12,19-20,25H,13H2,1-3H3,(H,27,30);3-11,19,22,25H,2,12-13H2,1H3;3-8,10,15,18H,9H2,1-2H3,(H,26,28);1-10,12,17,19H,11H2,(H,23,24);1-8,10-11,15,18H,9H2,(H,23,24);2*1H4.
What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?
11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one has a molecular weight of 3051.81 g/mol, XLogP of 35.40, 24 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(dimethylamino)methyl]phenyl]-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylidene-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraene;11-(4-fluorophenyl)-7-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one;methane;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;11-phenyl-12-(1,3-thiazol-5-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 158552704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).