C186H192F2N44O5 — CID 160814415
ethyl N-(3-methylbenzenecarboximidoyl)carbamate;1-fluoro-2-methylbenzene;6-fluoro-7-methylisoquinolin-1-amine;N-(3-methylbenzenecarboximidoyl)benzamide;6-methyl-1H-2,3-benzoxazin-4-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;6-methylisoquinolin-4-amine;7-methylisoquinolin-1-amine;7-methylisoquinolin-4-amine;6-methylisoquinoline-1,3-diamine;7-methylisoquinoline-1,3-diamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;6-methylquinolin-2-amine;7-methylquinolin-2-amine (PubChem CID 160814415) has the molecular formula C186H192F2N44O5 and a molecular weight of 3161.88 g/mol. Its IUPAC name is ethyl N-(3-methylbenzenecarboximidoyl)carbamate;1-fluoro-2-methylbenzene;6-fluoro-7-methylisoquinolin-1-amine;N-(3-methylbenzenecarboximidoyl)benzamide;6-methyl-1H-2,3-benzoxazin-4-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;6-methylisoquinolin-4-amine;7-methylisoquinolin-1-amine;7-methylisoquinolin-4-amine;6-methylisoquinoline-1,3-diamine;7-methylisoquinoline-1,3-diamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;6-methylquinolin-2-amine;7-methylquinolin-2-amine.
| Compound Name | ethyl N-(3-methylbenzenecarboximidoyl)carbamate;1-fluoro-2-methylbenzene;6-fluoro-7-methylisoquinolin-1-amine;N-(3-methylbenzenecarboximidoyl)benzamide;6-methyl-1H-2,3-benzoxazin-4-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;6-methylisoquinolin-4-amine;7-methylisoquinolin-1-amine;7-methylisoquinolin-4-amine;6-methylisoquinoline-1,3-diamine;7-methylisoquinoline-1,3-diamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;6-methylquinolin-2-amine;7-methylquinolin-2-amine |
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| PubChem CID | 160814415 |
| Molecular Formula | C186H192F2N44O5 |
| Molecular Weight | 3161.88 g/mol |
| Exact Mass | 3159.61 |
| IUPAC Name | ethyl N-(3-methylbenzenecarboximidoyl)carbamate;1-fluoro-2-methylbenzene;6-fluoro-7-methylisoquinolin-1-amine;N-(3-methylbenzenecarboximidoyl)benzamide;6-methyl-1H-2,3-benzoxazin-4-amine;7-methyl-1H-2,3-benzoxazin-4-amine;6-methylisoquinolin-1-amine;6-methylisoquinolin-4-amine;7-methylisoquinolin-1-amine;7-methylisoquinolin-4-amine;6-methylisoquinoline-1,3-diamine;7-methylisoquinoline-1,3-diamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;6-methylquinolin-2-amine;7-methylquinolin-2-amine |
| SMILES | Cc1cc2c(N)nccc2cc1F.Cc1ccc2c(N)cncc2c1.Cc1ccc2c(N)nc(N)cc2c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2c(N)ncnc2c1.Cc1ccc2c(N)nnc(N)c2c1.Cc1ccc2c(N)nncc2c1.Cc1ccc2c(c1)C(N)=NOC2.Cc1ccc2c(c1)CON=C2N.Cc1ccc2cc(N)nc(N)c2c1.Cc1ccc2ccc(N)nc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2cncc(N)c2c1.Cc1ccc2cnnc(N)c2c1.Cc1ccc2nc(N)ccc2c1.Cc1ccc2ncnc(N)c2c1.Cc1ccccc1F.[H]/N=C(\NC(=O)OCC)c1cccc(C)c1.[H]/N=C(\NC(=O)c1ccccc1)c1cccc(C)c1 |
| InChI | InChI=1S/C15H14N2O.C11H14N2O2.C10H9FN2.2C10H11N3.6C10H10N2.C9H10N4.4C9H9N3.2C9H10N2O.C7H7F/c1-11-6-5-9-13(10-11)14(16)17-15(18)12-7-3-2-4-8-12;1-3-15-11(14)13-10(12)9-6-4-5-8(2)7-9;1-6-4-8-7(5-9(6)11)2-3-13-10(8)12;1-6-2-3-8-7(4-6)5-9(11)13-10(8)12;1-6-2-3-7-5-9(11)13-10(12)8(7)4-6;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-7-2-3-9-8(4-7)5-12-6-10(9)11;1-7-2-3-8-5-12-6-10(11)9(8)4-7;1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-7-2-3-8-4-5-10(11)12-9(8)6-7;1-5-2-3-6-7(4-5)9(11)13-12-8(6)10;1-6-2-3-8-7(4-6)9(10)12-5-11-8;1-6-2-3-8-7(4-6)5-11-12-9(8)10;1-6-2-3-7-8(4-6)11-5-12-9(7)10;1-6-2-3-7-5-11-12-9(10)8(7)4-6;1-6-2-3-8-7(4-6)5-12-11-9(8)10;1-6-2-3-7-5-12-11-9(10)8(7)4-6;1-6-4-2-3-5-7(6)8/h2-10H,1H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,12,13,14);2-5H,1H3,(H2,12,13);2*2-5H,1H3,(H4,11,12,13);2-6H,1H3,(H2,11,12);2*2-6H,11H2,1H3;3*2-6H,1H3,(H2,11,12);2-4H,1H3,(H2,10,12)(H2,11,13);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2*2-4H,5H2,1H3,(H2,10,11);2-5H,1H3 |
| InChIKey | SESIFTQLTXPYNR-UHFFFAOYSA-N |
| XLogP | 34.86 |
| TPSA | 897.60 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 237 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3161.88 |
| LogP ≤ 5 | 34.86 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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