(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane

C145H165F6N5O7 — CID 159057812

IUPAC(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane
SMILESC.CC(=O)CCc1ccc2c(c1)CCCC(c1cccc(-c3c(C)cccc3C)c1)O2.CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1CN(Cc3cc(C)ccc3C(F)(F)F)C1)CCC2)C1CC1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)c(F)c2)ccn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cc2)c(F)cn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)nc2)c(F)cn1
InChIInChI=1S/C30H36F3NO2.2C29H32FNO.C28H31FN2O.C28H30O2.CH4/c1-18-7-12-26(30(31,32)33)24(13-18)15-34-16-25(17-34)27-6-4-5-21-8-11-23(14-28(21)36-27)29(22-9-10-22)19(2)20(3)35;1-18(2)29(21-8-9-21)24-10-7-20-5-4-6-27(32-28(20)17-24)25-12-11-22(16-26(25)30)23-13-14-31-19(3)15-23;1-18(2)29(23-12-13-23)24-14-11-21-5-4-6-27(32-28(21)16-24)22-9-7-20(8-10-22)25-15-19(3)31-17-26(25)30;1-17(2)28(20-8-9-20)21-10-7-19-5-4-6-26(32-27(19)14-21)25-12-11-22(15-31-25)23-13-18(3)30-16-24(23)29;1-19-7-4-8-20(2)28(19)25-11-5-9-24(18-25)26-12-6-10-23-17-22(14-13-21(3)29)15-16-27(23)30-26;/h7-8,11-14,19,22,25,27,29H,4-6,9-10,15-17H2,1-3H3;7,10-18,21,27,29H,4-6,8-9H2,1-3H3;7-11,14-18,23,27,29H,4-6,12-13H2,1-3H3;7,10-17,20,26,28H,4-6,8-9H2,1-3H3;4-5,7-9,11,15-18,26H,6,10,12-14H2,1-3H3;1H4/t19-,27?,29+;2*27?,29-;26?,28-;;/m1000../s1
InChIKeyJYBUEZJDOBKSFN-MOMKDAFASA-N
MW2203.93 g/mol
LogP37.33
Rot. Bonds27

About (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane

(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane (PubChem CID 159057812) has the molecular formula C145H165F6N5O7 and a molecular weight of 2203.93 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane.

Molecular Properties

Compound Name(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane
PubChem CID159057812
Molecular FormulaC145H165F6N5O7
Molecular Weight2203.93 g/mol
Exact Mass2202.26
IUPAC Name(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane
SMILESC.CC(=O)CCc1ccc2c(c1)CCCC(c1cccc(-c3c(C)cccc3C)c1)O2.CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1CN(Cc3cc(C)ccc3C(F)(F)F)C1)CCC2)C1CC1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)c(F)c2)ccn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cc2)c(F)cn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)nc2)c(F)cn1
InChIInChI=1S/C30H36F3NO2.2C29H32FNO.C28H31FN2O.C28H30O2.CH4/c1-18-7-12-26(30(31,32)33)24(13-18)15-34-16-25(17-34)27-6-4-5-21-8-11-23(14-28(21)36-27)29(22-9-10-22)19(2)20(3)35;1-18(2)29(21-8-9-21)24-10-7-20-5-4-6-27(32-28(20)17-24)25-12-11-22(16-26(25)30)23-13-14-31-19(3)15-23;1-18(2)29(23-12-13-23)24-14-11-21-5-4-6-27(32-28(21)16-24)22-9-7-20(8-10-22)25-15-19(3)31-17-26(25)30;1-17(2)28(20-8-9-20)21-10-7-19-5-4-6-26(32-27(19)14-21)25-12-11-22(15-31-25)23-13-18(3)30-16-24(23)29;1-19-7-4-8-20(2)28(19)25-11-5-9-24(18-25)26-12-6-10-23-17-22(14-13-21(3)29)15-16-27(23)30-26;/h7-8,11-14,19,22,25,27,29H,4-6,9-10,15-17H2,1-3H3;7,10-18,21,27,29H,4-6,8-9H2,1-3H3;7-11,14-18,23,27,29H,4-6,12-13H2,1-3H3;7,10-17,20,26,28H,4-6,8-9H2,1-3H3;4-5,7-9,11,15-18,26H,6,10,12-14H2,1-3H3;1H4/t19-,27?,29+;2*27?,29-;26?,28-;;/m1000../s1
InChIKeyJYBUEZJDOBKSFN-MOMKDAFASA-N
XLogP37.33
TPSA135.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.93
LogP ≤ 537.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
CID 130288654
4-[2-[6-(2,6-dimethylphenyl)-3-fluoro-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one;4-[2-[3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one;4-[2-[5-(2,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one;4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one;4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
CID 157267525
7-(3,5-Difluorophenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(4-ethoxyphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(3-methoxy-4-methylphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-methyl-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(3-methylphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;2-(2-methyl-4-pyridinyl)-7-[4-methyl-2-(trifluoromethyl)phenyl]-3,5-dihydro-1-benzazepin-4-one
CID 159730844
8-cyclopropyloxy-6-propan-2-ylquinoline;4,6-dimethoxy-2-propan-2-ylquinoline;8-methoxy-6-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one;8-methoxy-3-propan-2-ylquinoline;6-propan-2-yl-8-(trifluoromethoxy)quinoline
CID 160184222
1-Cyclopropyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylpiperidine;1-(1-fluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-(2-fluoropropan-2-yl)-4-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;4-methyl-1-propan-2-yl-2-(trifluoromethoxy)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 165064026
disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 157133140
(3S,4R)-4-[2-[3-(aminomethyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-ylphenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-propylphenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one;methane;sulfur dioxide
CID 157365736
1-[5-(4-Ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one
CID 157519196
4-[3-Fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]butan-2-one
CID 157606780
4-[3-Fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one
CID 158035677
4-[3-Fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one
CID 158511578
4-[3-Fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]butan-2-one;4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one
CID 158514435

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane?
The IUPAC name of (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane (CID 159057812) is (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane.
What is the SMILES notation for (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane?
The canonical SMILES for (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane is C.CC(=O)CCc1ccc2c(c1)CCCC(c1cccc(-c3c(C)cccc3C)c1)O2.CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1CN(Cc3cc(C)ccc3C(F)(F)F)C1)CCC2)C1CC1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)c(F)c2)ccn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cc2)c(F)cn1.Cc1cc(-c2ccc(C3CCCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)nc2)c(F)cn1.
What is the InChIKey of (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane?
The InChIKey is JYBUEZJDOBKSFN-MOMKDAFASA-N. The full InChI is InChI=1S/C30H36F3NO2.2C29H32FNO.C28H31FN2O.C28H30O2.CH4/c1-18-7-12-26(30(31,32)33)24(13-18)15-34-16-25(17-34)27-6-4-5-21-8-11-23(14-28(21)36-27)29(22-9-10-22)19(2)20(3)35;1-18(2)29(21-8-9-21)24-10-7-20-5-4-6-27(32-28(20)17-24)25-12-11-22(16-26(25)30)23-13-14-31-19(3)15-23;1-18(2)29(23-12-13-23)24-14-11-21-5-4-6-27(32-28(21)16-24)22-9-7-20(8-10-22)25-15-19(3)31-17-26(25)30;1-17(2)28(20-8-9-20)21-10-7-19-5-4-6-26(32-27(19)14-21)25-12-11-22(15-31-25)23-13-18(3)30-16-24(23)29;1-19-7-4-8-20(2)28(19)25-11-5-9-24(18-25)26-12-6-10-23-17-22(14-13-21(3)29)15-16-27(23)30-26;/h7-8,11-14,19,22,25,27,29H,4-6,9-10,15-17H2,1-3H3;7,10-18,21,27,29H,4-6,8-9H2,1-3H3;7-11,14-18,23,27,29H,4-6,12-13H2,1-3H3;7,10-17,20,26,28H,4-6,8-9H2,1-3H3;4-5,7-9,11,15-18,26H,6,10,12-14H2,1-3H3;1H4/t19-,27?,29+;2*27?,29-;26?,28-;;/m1000../s1.
What are the key properties of (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane?
(3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane has a molecular weight of 2203.93 g/mol, XLogP of 37.33, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclopropyl-3-methyl-4-[2-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]butan-2-one;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-fluorophenyl]-2-methylpyridine;4-[4-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]phenyl]-5-fluoro-2-methylpyridine;4-[6-[8-[(1S)-1-cyclopropyl-2-methylpropyl]-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]-3-pyridinyl]-5-fluoro-2-methylpyridine;4-[2-[3-(2,6-dimethylphenyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]butan-2-one;methane is sourced from PubChem (CID 159057812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).