C187H300F5N11O22 — CID 158676667
1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;1-[3-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;(E)-1-[2-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[2-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;methane;2-methyl-1-[5-[3-(propan-2-ylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one;3-methyl-1-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butan-2-one;2-methyl-1-[5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;2-methyl-1-[5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;(2S)-N-propan-2-yl-2-[(4-propan-2-yl-2-pyridinyl)oxy]propan-1-amine (PubChem CID 158676667) has the molecular formula C187H300F5N11O22 and a molecular weight of 3149.50 g/mol. Its IUPAC name is 1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;1-[3-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;(E)-1-[2-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[2-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;methane;2-methyl-1-[5-[3-(propan-2-ylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one;3-methyl-1-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butan-2-one;2-methyl-1-[5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;2-methyl-1-[5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;(2S)-N-propan-2-yl-2-[(4-propan-2-yl-2-pyridinyl)oxy]propan-1-amine.
| Compound Name | 1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;1-[3-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;(E)-1-[2-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[2-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;methane;2-methyl-1-[5-[3-(propan-2-ylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one;3-methyl-1-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butan-2-one;2-methyl-1-[5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;2-methyl-1-[5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;(2S)-N-propan-2-yl-2-[(4-propan-2-yl-2-pyridinyl)oxy]propan-1-amine |
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| PubChem CID | 158676667 |
| Molecular Formula | C187H300F5N11O22 |
| Molecular Weight | 3149.50 g/mol |
| Exact Mass | 3147.26 |
| IUPAC Name | 1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;1-[3-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;(E)-1-[2-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[2-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;methane;2-methyl-1-[5-[3-(propan-2-ylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one;3-methyl-1-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butan-2-one;2-methyl-1-[5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;2-methyl-1-[5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;(2S)-N-propan-2-yl-2-[(4-propan-2-yl-2-pyridinyl)oxy]propan-1-amine |
| SMILES | C.C.C.C.C.C.C.C.C.C.CC(C)NC1CC(Oc2ccc3oc(C(=O)C(C)C)cc3c2)C1.CC(C)NC1CC(Oc2cccc(CC(=O)C(C)C)c2)C1.CC(C)NC[C@@H](C)Oc1cc(F)cc(/C=C/C(=O)C(C)C)c1.CC(C)NC[C@@H](C)Oc1cc(F)cc(CCC(=O)C(C)C)c1.CC(C)NC[C@@H](C)Oc1ccc(F)c(/C=C/C(=O)C(C)C)c1.CC(C)NC[C@@H](C)Oc1ccc2oc(C(=O)C(C)C)cc2c1.CC(C)NC[C@H](C)Oc1cc(C(C)C)ccn1.CC(C)NC[C@H](C)Oc1cc(F)cc(CCC(=O)C(C)C)c1.CC(C)NC[C@H](C)Oc1ccc(F)c(/C=C/C(=O)C(C)C)c1.CC(C)NC[C@H](C)Oc1ccc2oc(C(=O)C(C)C)cc2c1 |
| InChI | InChI=1S/C19H25NO3.2C18H26FNO2.2C18H28FNO2.C18H26FNO2.2C18H25NO3.C18H27NO2.C14H24N2O.10CH4/c1-11(2)19(21)18-8-13-7-15(5-6-17(13)23-18)22-16-9-14(10-16)20-12(3)4;2*1-12(2)18(21)9-6-15-10-16(7-8-17(15)19)22-14(5)11-20-13(3)4;3*1-12(2)18(21)7-6-15-8-16(19)10-17(9-15)22-14(5)11-20-13(3)4;2*1-11(2)18(20)17-9-14-8-15(6-7-16(14)22-17)21-13(5)10-19-12(3)4;1-12(2)18(20)9-14-6-5-7-16(8-14)21-17-10-15(11-17)19-13(3)4;1-10(2)13-6-7-15-14(8-13)17-12(5)9-16-11(3)4;;;;;;;;;;/h5-8,11-12,14,16,20H,9-10H2,1-4H3;2*6-10,12-14,20H,11H2,1-5H3;2*8-10,12-14,20H,6-7,11H2,1-5H3;6-10,12-14,20H,11H2,1-5H3;2*6-9,11-13,19H,10H2,1-5H3;5-8,12-13,15,17,19H,9-11H2,1-4H3;6-8,10-12,16H,9H2,1-5H3;10*1H4/b;2*9-6+;;;7-6+;;;;;;;;;;;;;;/t;5*14-;2*13-;;12-;;;;;;;;;;/m.1010110.0........../s1 |
| InChIKey | IEPKZFJPSXVPIF-DTSKPHAISA-N |
| XLogP | 43.93 |
| TPSA | 418.54 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3149.50 |
| LogP ≤ 5 | 43.93 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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