(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C156H134F4N20O6 — CID 159008751

IUPAC(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5c(C)coc5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cncc(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H27FN4O.C32H28FN3O2.C31H27FN4O.C31H26N4O.C30H26FN5O/c1-19-13-23(18-35-17-19)21-7-5-8-22(14-21)31-36-30-28(37(31)25-10-6-9-24(33)15-25)12-11-26-20(2)29(38)27(34-4)16-32(26,30)3;1-18-17-38-20(3)28(18)21-8-6-9-22(14-21)31-35-30-27(36(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(37)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21/h5-10,13-18,20,26H,11-12H2,1-3H3;6-11,14-17,19,25H,12-13H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3/t20-,26-,32-;19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-/m11111/s1
InChIKeyJSGAUHZQQKVQNK-BRRQYBKRSA-N
MW2460.91 g/mol
LogP33.18
Rot. Bonds15

About (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 159008751) has the molecular formula C156H134F4N20O6 and a molecular weight of 2460.91 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID159008751
Molecular FormulaC156H134F4N20O6
Molecular Weight2460.91 g/mol
Exact Mass2459.07
IUPAC Name(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5c(C)coc5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cncc(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H27FN4O.C32H28FN3O2.C31H27FN4O.C31H26N4O.C30H26FN5O/c1-19-13-23(18-35-17-19)21-7-5-8-22(14-21)31-36-30-28(37(31)25-10-6-9-24(33)15-25)12-11-26-20(2)29(38)27(34-4)16-32(26,30)3;1-18-17-38-20(3)28(18)21-8-6-9-22(14-21)31-35-30-27(36(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(37)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21/h5-10,13-18,20,26H,11-12H2,1-3H3;6-11,14-17,19,25H,12-13H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3/t20-,26-,32-;19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-/m11111/s1
InChIKeyJSGAUHZQQKVQNK-BRRQYBKRSA-N
XLogP33.18
TPSA257.92 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002460.91
LogP ≤ 533.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-4-fluoro-6-(2-methylbenzimidazol-1-yl)pyridin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(difluoromethyl)phenyl]pyrazin-2-amine;4-[[6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzaldehyde;6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine
CID 157993298
2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;9-[3-carbazol-9-yl-5-[4-(2-methylbutyl)phenyl]phenyl]carbazole;6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum;platinum(2+)
CID 161101110
1-[4,6-Bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)furan;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161596664
[2-[[4-[6-[[4-[1-(Difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170322901
[2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate
CID 170322983
[2-[[2,5-Difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323004
[2-[[2,5-Difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323134
[2-[[2,5-Difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323176
[2-[[2,5-Difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-4-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170345085
[2-[[4-[6-[[4-(1-Cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170345135
[2-[[2,5-Difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170345160
1-[2-[[4-[6-[(2-Fluoro-4-methylphenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazol-5-yl]ethanone
CID 163370777

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 159008751) is (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5c(C)coc5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cncc(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is JSGAUHZQQKVQNK-BRRQYBKRSA-N. The full InChI is InChI=1S/C32H27FN4O.C32H28FN3O2.C31H27FN4O.C31H26N4O.C30H26FN5O/c1-19-13-23(18-35-17-19)21-7-5-8-22(14-21)31-36-30-28(37(31)25-10-6-9-24(33)15-25)12-11-26-20(2)29(38)27(34-4)16-32(26,30)3;1-18-17-38-20(3)28(18)21-8-6-9-22(14-21)31-35-30-27(36(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(37)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21/h5-10,13-18,20,26H,11-12H2,1-3H3;6-11,14-17,19,25H,12-13H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3/t20-,26-,32-;19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-/m11111/s1.
What are the key properties of (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2460.91 g/mol, XLogP of 33.18, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 159008751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).