2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one

C159H154Cl5F4N7O27 — CID 158269245

IUPAC2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one
SMILESCc1ccc(-c2cc(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)CC1CCC(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)C[C@@H]1CC[C@@H](C(=O)CCc3ccc(C(F)(F)F)cc3)OC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)N[C@@H]1CC[C@@H](C(=O)N3CC(Oc4ccc(Cl)cc4)C3)OC1)O2
InChIInChI=1S/C28H29ClN2O4.C27H27F3O5.C26H23ClFNO4.C26H27ClN2O6.2C26H24ClNO4/c1-16-2-10-26-20(12-16)24(33)15-27(35-26)25(34)13-17-3-5-18(6-4-17)23(32)9-11-28-30-21-8-7-19(29)14-22(21)31-28;1-16-2-10-24-20(12-16)22(32)14-26(35-24)23(33)13-18-6-11-25(34-15-18)21(31)9-5-17-3-7-19(8-4-17)27(28,29)30;1-14-2-3-15(6-18(14)28)19-8-24(33-29-19)26-11-25(12-26,13-26)10-21(31)23-9-20(30)17-7-16(27)4-5-22(17)32-23;1-15-2-8-22-20(10-15)21(30)11-24(35-22)25(31)28-17-5-9-23(33-14-17)26(32)29-12-19(13-29)34-18-6-3-16(27)4-7-18;2*1-15-2-4-16(5-3-15)19-9-24(32-28-19)26-12-25(13-26,14-26)11-21(30)23-10-20(29)18-8-17(27)6-7-22(18)31-23/h2,7-8,10,12,14,17-18,27H,3-6,9,11,13,15H2,1H3,(H,30,31);2-4,7-8,10,12,18,25-26H,5-6,9,11,13-15H2,1H3;2-8,20,23,30H,9-13H2,1H3;2-4,6-8,10,17,19,23-24H,5,9,11-14H2,1H3,(H,28,31);2*2-9,20,23,29H,10-14H2,1H3/t;18-,25-,26?;20-,23-,25?,26?;17-,23+,24?;20-,23+,25?,26?;20-,23-,25?,26?/m.01111/s1
InChIKeyGIVBXHHPQLJDPD-YYQPZVEESA-N
MW2848.26 g/mol
LogP30.91
Rot. Bonds34

About 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one

2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one (PubChem CID 158269245) has the molecular formula C159H154Cl5F4N7O27 and a molecular weight of 2848.26 g/mol. Its IUPAC name is 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one
PubChem CID158269245
Molecular FormulaC159H154Cl5F4N7O27
Molecular Weight2848.26 g/mol
Exact Mass2843.93
IUPAC Name2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one
SMILESCc1ccc(-c2cc(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)CC1CCC(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)C[C@@H]1CC[C@@H](C(=O)CCc3ccc(C(F)(F)F)cc3)OC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)N[C@@H]1CC[C@@H](C(=O)N3CC(Oc4ccc(Cl)cc4)C3)OC1)O2
InChIInChI=1S/C28H29ClN2O4.C27H27F3O5.C26H23ClFNO4.C26H27ClN2O6.2C26H24ClNO4/c1-16-2-10-26-20(12-16)24(33)15-27(35-26)25(34)13-17-3-5-18(6-4-17)23(32)9-11-28-30-21-8-7-19(29)14-22(21)31-28;1-16-2-10-24-20(12-16)22(32)14-26(35-24)23(33)13-18-6-11-25(34-15-18)21(31)9-5-17-3-7-19(8-4-17)27(28,29)30;1-14-2-3-15(6-18(14)28)19-8-24(33-29-19)26-11-25(12-26,13-26)10-21(31)23-9-20(30)17-7-16(27)4-5-22(17)32-23;1-15-2-8-22-20(10-15)21(30)11-24(35-22)25(31)28-17-5-9-23(33-14-17)26(32)29-12-19(13-29)34-18-6-3-16(27)4-7-18;2*1-15-2-4-16(5-3-15)19-9-24(32-28-19)26-12-25(13-26,14-26)11-21(30)23-10-20(29)18-8-17(27)6-7-22(18)31-23/h2,7-8,10,12,14,17-18,27H,3-6,9,11,13,15H2,1H3,(H,30,31);2-4,7-8,10,12,18,25-26H,5-6,9,11,13-15H2,1H3;2-8,20,23,30H,9-13H2,1H3;2-4,6-8,10,17,19,23-24H,5,9,11-14H2,1H3,(H,28,31);2*2-9,20,23,29H,10-14H2,1H3/t;18-,25-,26?;20-,23-,25?,26?;17-,23+,24?;20-,23+,25?,26?;20-,23-,25?,26?/m.01111/s1
InChIKeyGIVBXHHPQLJDPD-YYQPZVEESA-N
XLogP30.91
TPSA470.64 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002848.26
LogP ≤ 530.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone
CID 158912835
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[(7-chloroimidazo[1,2-a]pyridin-2-yl)methylcarbamoyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[3-[5-[(3,5-dimethylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 158966152
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide
CID 159753989

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one (CID 158269245) is 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one is Cc1ccc(-c2cc(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1.Cc1ccc(-c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)CC1CCC(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)C[C@@H]1CC[C@@H](C(=O)CCc3ccc(C(F)(F)F)cc3)OC1)O2.Cc1ccc2c(c1)C(=O)CC(C(=O)N[C@@H]1CC[C@@H](C(=O)N3CC(Oc4ccc(Cl)cc4)C3)OC1)O2.
What is the InChIKey of 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one?
The InChIKey is GIVBXHHPQLJDPD-YYQPZVEESA-N. The full InChI is InChI=1S/C28H29ClN2O4.C27H27F3O5.C26H23ClFNO4.C26H27ClN2O6.2C26H24ClNO4/c1-16-2-10-26-20(12-16)24(33)15-27(35-26)25(34)13-17-3-5-18(6-4-17)23(32)9-11-28-30-21-8-7-19(29)14-22(21)31-28;1-16-2-10-24-20(12-16)22(32)14-26(35-24)23(33)13-18-6-11-25(34-15-18)21(31)9-5-17-3-7-19(8-4-17)27(28,29)30;1-14-2-3-15(6-18(14)28)19-8-24(33-29-19)26-11-25(12-26,13-26)10-21(31)23-9-20(30)17-7-16(27)4-5-22(17)32-23;1-15-2-8-22-20(10-15)21(30)11-24(35-22)25(31)28-17-5-9-23(33-14-17)26(32)29-12-19(13-29)34-18-6-3-16(27)4-7-18;2*1-15-2-4-16(5-3-15)19-9-24(32-28-19)26-12-25(13-26,14-26)11-21(30)23-10-20(29)18-8-17(27)6-7-22(18)31-23/h2,7-8,10,12,14,17-18,27H,3-6,9,11,13,15H2,1H3,(H,30,31);2-4,7-8,10,12,18,25-26H,5-6,9,11,13-15H2,1H3;2-8,20,23,30H,9-13H2,1H3;2-4,6-8,10,17,19,23-24H,5,9,11-14H2,1H3,(H,28,31);2*2-9,20,23,29H,10-14H2,1H3/t;18-,25-,26?;20-,23-,25?,26?;17-,23+,24?;20-,23+,25?,26?;20-,23-,25?,26?/m.01111/s1.
What are the key properties of 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one?
2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one has a molecular weight of 2848.26 g/mol, XLogP of 30.91, 34 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]cyclohexyl]acetyl]-6-methyl-2,3-dihydrochromen-4-one;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;N-[(3R,6S)-6-[3-(4-chlorophenoxy)azetidine-1-carbonyl]oxan-3-yl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;6-methyl-2-[2-[(3S,6S)-6-[3-[4-(trifluoromethyl)phenyl]propanoyl]oxan-3-yl]acetyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 158269245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).