2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C126H104ClF9N14O10 — CID 159704246

IUPAC2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(F)(F)c1cc(-c2[nH]c3cccc4c3c2CCNC4=O)cc(C(F)(F)F)c1.CC(F)(F)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.CC(F)(F)c1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1.COC(=O)c1[nH]c2cccc3c2c1CCNC3=O.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1Cl.O=C1NCCc2c(-c3cc4ccccc4o3)[nH]c3cccc1c23
InChIInChI=1S/C20H15F5N2O.2C19H16F2N2O.C19H14N2O2.C18H15ClN2O.C18H16N2O.C13H12N2O3/c1-19(21,22)11-7-10(8-12(9-11)20(23,24)25)17-13-5-6-26-18(28)14-3-2-4-15(27-17)16(13)14;1-19(20,21)12-5-2-4-11(10-12)17-13-8-9-22-18(24)14-6-3-7-15(23-17)16(13)14;1-19(20,21)12-7-5-11(6-8-12)17-13-9-10-22-18(24)14-3-2-4-15(23-17)16(13)14;22-19-13-5-3-6-14-17(13)12(8-9-20-19)18(21-14)16-10-11-4-1-2-7-15(11)23-16;1-10-5-6-11(9-14(10)19)17-12-7-8-20-18(22)13-3-2-4-15(21-17)16(12)13;1-11-5-7-12(8-6-11)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14;1-18-13(17)11-7-5-6-14-12(16)8-3-2-4-9(15-11)10(7)8/h2-4,7-9,27H,5-6H2,1H3,(H,26,28);2-7,10,23H,8-9H2,1H3,(H,22,24);2-8,23H,9-10H2,1H3,(H,22,24);1-7,10,21H,8-9H2,(H,20,22);2-6,9,21H,7-8H2,1H3,(H,20,22);2-8,20H,9-10H2,1H3,(H,19,21);2-4,15H,5-6H2,1H3,(H,14,16)
InChIKeyMXZWFNLPPVHGBC-UHFFFAOYSA-N
MW2180.74 g/mol
LogP26.34
Rot. Bonds10

About 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 159704246) has the molecular formula C126H104ClF9N14O10 and a molecular weight of 2180.74 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID159704246
Molecular FormulaC126H104ClF9N14O10
Molecular Weight2180.74 g/mol
Exact Mass2178.76
IUPAC Name2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(F)(F)c1cc(-c2[nH]c3cccc4c3c2CCNC4=O)cc(C(F)(F)F)c1.CC(F)(F)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.CC(F)(F)c1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1.COC(=O)c1[nH]c2cccc3c2c1CCNC3=O.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1Cl.O=C1NCCc2c(-c3cc4ccccc4o3)[nH]c3cccc1c23
InChIInChI=1S/C20H15F5N2O.2C19H16F2N2O.C19H14N2O2.C18H15ClN2O.C18H16N2O.C13H12N2O3/c1-19(21,22)11-7-10(8-12(9-11)20(23,24)25)17-13-5-6-26-18(28)14-3-2-4-15(27-17)16(13)14;1-19(20,21)12-5-2-4-11(10-12)17-13-8-9-22-18(24)14-6-3-7-15(23-17)16(13)14;1-19(20,21)12-7-5-11(6-8-12)17-13-9-10-22-18(24)14-3-2-4-15(23-17)16(13)14;22-19-13-5-3-6-14-17(13)12(8-9-20-19)18(21-14)16-10-11-4-1-2-7-15(11)23-16;1-10-5-6-11(9-14(10)19)17-12-7-8-20-18(22)13-3-2-4-15(21-17)16(12)13;1-11-5-7-12(8-6-11)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14;1-18-13(17)11-7-5-6-14-12(16)8-3-2-4-9(15-11)10(7)8/h2-4,7-9,27H,5-6H2,1H3,(H,26,28);2-7,10,23H,8-9H2,1H3,(H,22,24);2-8,23H,9-10H2,1H3,(H,22,24);1-7,10,21H,8-9H2,(H,20,22);2-6,9,21H,7-8H2,1H3,(H,20,22);2-8,20H,9-10H2,1H3,(H,19,21);2-4,15H,5-6H2,1H3,(H,14,16)
InChIKeyMXZWFNLPPVHGBC-UHFFFAOYSA-N
XLogP26.34
TPSA353.67 Ų
H-Bond Donors14
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.74
LogP ≤ 526.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1010

Analyze 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;1,1,1-trifluoropropan-2-one
CID 90811192
2-(4-Chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(2-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(4-hydroxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[2-(3-hydroxypropyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;octyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carbonitrile
CID 158251244
6-(2-chloro-4-methylphenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(2-fluoro-4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(3-methoxy-4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(3-methylphenyl)-1H-indole-2-carboxamide
CID 158483357
6-(2-chloro-4-methylphenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(2-fluoro-4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(3-methoxy-4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(3-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-indole-2-carboxamide
CID 158531296
2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158908927
2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]-3-fluorophenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;N-[4-fluoro-2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]acetamide;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;N-methyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxamide;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 160456357

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 159704246) is 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC(F)(F)c1cc(-c2[nH]c3cccc4c3c2CCNC4=O)cc(C(F)(F)F)c1.CC(F)(F)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.CC(F)(F)c1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1.COC(=O)c1[nH]c2cccc3c2c1CCNC3=O.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1Cl.O=C1NCCc2c(-c3cc4ccccc4o3)[nH]c3cccc1c23.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is MXZWFNLPPVHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O.2C19H16F2N2O.C19H14N2O2.C18H15ClN2O.C18H16N2O.C13H12N2O3/c1-19(21,22)11-7-10(8-12(9-11)20(23,24)25)17-13-5-6-26-18(28)14-3-2-4-15(27-17)16(13)14;1-19(20,21)12-5-2-4-11(10-12)17-13-8-9-22-18(24)14-6-3-7-15(23-17)16(13)14;1-19(20,21)12-7-5-11(6-8-12)17-13-9-10-22-18(24)14-3-2-4-15(23-17)16(13)14;22-19-13-5-3-6-14-17(13)12(8-9-20-19)18(21-14)16-10-11-4-1-2-7-15(11)23-16;1-10-5-6-11(9-14(10)19)17-12-7-8-20-18(22)13-3-2-4-15(21-17)16(12)13;1-11-5-7-12(8-6-11)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14;1-18-13(17)11-7-5-6-14-12(16)8-3-2-4-9(15-11)10(7)8/h2-4,7-9,27H,5-6H2,1H3,(H,26,28);2-7,10,23H,8-9H2,1H3,(H,22,24);2-8,23H,9-10H2,1H3,(H,22,24);1-7,10,21H,8-9H2,(H,20,22);2-6,9,21H,7-8H2,1H3,(H,20,22);2-8,20H,9-10H2,1H3,(H,19,21);2-4,15H,5-6H2,1H3,(H,14,16).
What are the key properties of 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 2180.74 g/mol, XLogP of 26.34, 10 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-chloro-4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[4-(1,1-difluoroethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;methyl 9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate;2-(4-methylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).