C200H374N30O23S3 — CID 157187055
1-(cyclobutylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-4-methyl-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one);1-[(1-ethylazepan-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;1-[(1-ethylazepan-3-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one (PubChem CID 157187055) has the molecular formula C200H374N30O23S3 and a molecular weight of 3663.58 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-4-methyl-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one);1-[(1-ethylazepan-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;1-[(1-ethylazepan-3-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one.
| Compound Name | 1-(cyclobutylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-4-methyl-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one);1-[(1-ethylazepan-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;1-[(1-ethylazepan-3-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one |
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| PubChem CID | 157187055 |
| Molecular Formula | C200H374N30O23S3 |
| Molecular Weight | 3663.58 g/mol |
| Exact Mass | 3660.82 |
| IUPAC Name | 1-(cyclobutylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-4-methyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-4-methyl-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one);1-[(1-ethylazepan-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;1-[(1-ethylazepan-3-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;4-methyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one |
| SMILES | CCN1CCCCC(CN2CCCC(C)C(NC)C2=O)C1.CCN1CCCCCC1CN1CCCC(C)C(NC)C1=O.CNC1C(=O)N(CC2CCC2)CCCC1C.CNC1C(=O)N(CC2CCCC2)CCCC1C.CNC1C(=O)N(CC2CCCCC2)CCCC1C.CNC1C(=O)N(CC2CCCCCC2)CCCC1C.CNC1C(=O)N(CC2CCCCCO2)CCCC1C.CNC1C(=O)N(CC2CCCCCS2)CCCC1C.CNC1C(=O)N(CC2CCCCO2)CCCC1C.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCCC1C.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCCC1C.CNC1C(=O)N(CC2CCCO2)CCCC1C.CNC1C(=O)N(CC2CCO2)CCCC1C.CNC1C(=O)N(CC2CO2)CCCC1C |
| InChI | InChI=1S/2C17H33N3O.C16H30N2O.C15H28N2O2.C15H28N2OS.C15H28N2O.2C14H26N2O3S.C14H26N2O2.C14H26N2O.C13H24N2O2.C13H24N2O.C12H22N2O2.C11H20N2O2/c1-4-19-10-6-5-9-15(12-19)13-20-11-7-8-14(2)16(18-3)17(20)21;1-4-19-11-7-5-6-10-15(19)13-20-12-8-9-14(2)16(18-3)17(20)21;1-13-8-7-11-18(16(19)15(13)17-2)12-14-9-5-3-4-6-10-14;2*1-12-7-6-9-17(15(18)14(12)16-2)11-13-8-4-3-5-10-19-13;1-12-7-6-10-17(15(18)14(12)16-2)11-13-8-4-3-5-9-13;2*1-11-6-5-8-16(14(17)13(11)15-2)10-12-7-3-4-9-20(12,18)19;1-11-6-5-8-16(14(17)13(11)15-2)10-12-7-3-4-9-18-12;1-11-6-5-9-16(14(17)13(11)15-2)10-12-7-3-4-8-12;1-10-5-3-7-15(13(16)12(10)14-2)9-11-6-4-8-17-11;1-10-5-4-8-15(9-11-6-3-7-11)13(16)12(10)14-2;1-9-4-3-6-14(8-10-5-7-16-10)12(15)11(9)13-2;1-8-4-3-5-13(6-9-7-15-9)11(14)10(8)12-2/h2*14-16,18H,4-13H2,1-3H3;13-15,17H,3-12H2,1-2H3;2*12-14,16H,3-11H2,1-2H3;12-14,16H,3-11H2,1-2H3;2*11-13,15H,3-10H2,1-2H3;11-13,15H,3-10H2,1-2H3;11-13,15H,3-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;10-12,14H,3-9H2,1-2H3;9-11,13H,3-8H2,1-2H3;8-10,12H,3-7H2,1-2H3 |
| InChIKey | APFZTFRFWHMADJ-UHFFFAOYSA-N |
| XLogP | 22.09 |
| TPSA | 576.97 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 256 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3663.58 |
| LogP ≤ 5 | 22.09 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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