12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C106H104F3N27O13S2 — CID 162208838

IUPAC12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN(C)CC4CCCO4)sc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccc2)CCC4)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)=O)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(O)C(F)(F)F)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1
InChIInChI=1S/C26H25N5O2S.C23H27N5O3S.C21H23N7O2.C18H14F3N5O3.C18H15N5O3/c1-33-20-11-9-19(10-12-20)15-30-25-23(24-27-17-28-31(24)26(30)32)21-8-5-13-29(16-22(21)34-25)14-18-6-3-2-4-7-18;1-15-19(13-26(2)12-18-5-4-10-31-18)32-22-20(15)21-24-14-25-28(21)23(29)27(22)11-16-6-8-17(30-3)9-7-16;1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-29-12-4-2-10(3-5-12)8-25-15-13(16-23-9-24-26(16)17(25)28)6-11(7-22-15)14(27)18(19,20)21;1-11(24)13-7-15-16(19-8-13)22(18(25)23-17(15)20-10-21-23)9-12-3-5-14(26-2)6-4-12/h2-4,6-7,9-12,17H,5,8,13-16H2,1H3;6-9,14,18H,4-5,10-13H2,1-3H3;2-5,10-11,14,22H,6-9,12-13H2,1H3;2-7,9,14,27H,8H2,1H3;3-8,10H,9H2,1-2H3
InChIKeyZSOHUNDCGIOYQO-UHFFFAOYSA-N
MW2085.30 g/mol
LogP11.88
Rot. Bonds25

About 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 162208838) has the molecular formula C106H104F3N27O13S2 and a molecular weight of 2085.30 g/mol. Its IUPAC name is 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID162208838
Molecular FormulaC106H104F3N27O13S2
Molecular Weight2085.30 g/mol
Exact Mass2083.77
IUPAC Name12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN(C)CC4CCCO4)sc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccc2)CCC4)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)=O)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(O)C(F)(F)F)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1
InChIInChI=1S/C26H25N5O2S.C23H27N5O3S.C21H23N7O2.C18H14F3N5O3.C18H15N5O3/c1-33-20-11-9-19(10-12-20)15-30-25-23(24-27-17-28-31(24)26(30)32)21-8-5-13-29(16-22(21)34-25)14-18-6-3-2-4-7-18;1-15-19(13-26(2)12-18-5-4-10-31-18)32-22-20(15)21-24-14-25-28(21)23(29)27(22)11-16-6-8-17(30-3)9-7-16;1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-29-12-4-2-10(3-5-12)8-25-15-13(16-23-9-24-26(16)17(25)28)6-11(7-22-15)14(27)18(19,20)21;1-11(24)13-7-15-16(19-8-13)22(18(25)23-17(15)20-10-21-23)9-12-3-5-14(26-2)6-4-12/h2-4,6-7,9-12,17H,5,8,13-16H2,1H3;6-9,14,18H,4-5,10-13H2,1-3H3;2-5,10-11,14,22H,6-9,12-13H2,1H3;2-7,9,14,27H,8H2,1H3;3-8,10H,9H2,1-2H3
InChIKeyZSOHUNDCGIOYQO-UHFFFAOYSA-N
XLogP11.88
TPSA414.05 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002085.30
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Launch Full Analysis

Related Compounds

8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 159300168
8-[(4-methoxyphenyl)methyl]-13-(piperidin-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485671
8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485654
tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
CID 131745868
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485613
6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
CID 129090012
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115683
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 162208838) is 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN(C)CC4CCCO4)sc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccc2)CCC4)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(C)=O)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(C(O)C(F)(F)F)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.
What is the InChIKey of 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is ZSOHUNDCGIOYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S.C23H27N5O3S.C21H23N7O2.C18H14F3N5O3.C18H15N5O3/c1-33-20-11-9-19(10-12-20)15-30-25-23(24-27-17-28-31(24)26(30)32)21-8-5-13-29(16-22(21)34-25)14-18-6-3-2-4-7-18;1-15-19(13-26(2)12-18-5-4-10-31-18)32-22-20(15)21-24-14-25-28(21)23(29)27(22)11-16-6-8-17(30-3)9-7-16;1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-29-12-4-2-10(3-5-12)8-25-15-13(16-23-9-24-26(16)17(25)28)6-11(7-22-15)14(27)18(19,20)21;1-11(24)13-7-15-16(19-8-13)22(18(25)23-17(15)20-10-21-23)9-12-3-5-14(26-2)6-4-12/h2-4,6-7,9-12,17H,5,8,13-16H2,1H3;6-9,14,18H,4-5,10-13H2,1-3H3;2-5,10-11,14,22H,6-9,12-13H2,1H3;2-7,9,14,27H,8H2,1H3;3-8,10H,9H2,1-2H3.
What are the key properties of 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 2085.30 g/mol, XLogP of 11.88, 25 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 162208838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).