C104H110Cl3FN20O14 — CID 160537952
2-chloro-N-[2-(cyclopropylamino)phenyl]pyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;cyclopropanamine;2-N-cyclopropylbenzene-1,2-diamine;N-cyclopropyl-2-nitroaniline;4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)-N-hydroxybutanamide;11-cyclopropyl-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;ethanol;1-fluoro-2-nitrobenzene;methyl 4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)butanoate (PubChem CID 160537952) has the molecular formula C104H110Cl3FN20O14 and a molecular weight of 1989.51 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclopropylamino)phenyl]pyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;cyclopropanamine;2-N-cyclopropylbenzene-1,2-diamine;N-cyclopropyl-2-nitroaniline;4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)-N-hydroxybutanamide;11-cyclopropyl-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;ethanol;1-fluoro-2-nitrobenzene;methyl 4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)butanoate.
| Compound Name | 2-chloro-N-[2-(cyclopropylamino)phenyl]pyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;cyclopropanamine;2-N-cyclopropylbenzene-1,2-diamine;N-cyclopropyl-2-nitroaniline;4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)-N-hydroxybutanamide;11-cyclopropyl-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;ethanol;1-fluoro-2-nitrobenzene;methyl 4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)butanoate |
|---|---|
| PubChem CID | 160537952 |
| Molecular Formula | C104H110Cl3FN20O14 |
| Molecular Weight | 1989.51 g/mol |
| Exact Mass | 1986.76 |
| IUPAC Name | 2-chloro-N-[2-(cyclopropylamino)phenyl]pyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;cyclopropanamine;2-N-cyclopropylbenzene-1,2-diamine;N-cyclopropyl-2-nitroaniline;4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)-N-hydroxybutanamide;11-cyclopropyl-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;ethanol;1-fluoro-2-nitrobenzene;methyl 4-(11-cyclopropyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-6-yl)butanoate |
| SMILES | CCO.COC(=O)CCCN1C(=O)c2cccnc2N(C2CC2)c2ccccc21.NC1CC1.Nc1ccccc1NC1CC1.O=C(CCCN1C(=O)c2cccnc2N(C2CC2)c2ccccc21)NO.O=C(Cl)c1cccnc1Cl.O=C(Nc1ccccc1NC1CC1)c1cccnc1Cl.O=C1Nc2ccccc2N(C2CC2)c2ncccc21.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC1 |
| InChI | InChI=1S/C20H21N3O3.C19H20N4O3.C15H14ClN3O.C15H13N3O.C9H10N2O2.C9H12N2.C6H3Cl2NO.C6H4FNO2.C3H7N.C2H6O/c1-26-18(24)9-5-13-22-16-7-2-3-8-17(16)23(14-10-11-14)19-15(20(22)25)6-4-12-21-19;24-17(21-26)8-4-12-22-15-6-1-2-7-16(15)23(13-9-10-13)18-14(19(22)25)5-3-11-20-18;16-14-11(4-3-9-17-14)15(20)19-13-6-2-1-5-12(13)18-10-7-8-10;19-15-11-4-3-9-16-14(11)18(10-7-8-10)13-6-2-1-5-12(13)17-15;12-11(13)9-4-2-1-3-8(9)10-7-5-6-7;10-8-3-1-2-4-9(8)11-7-5-6-7;7-5-4(6(8)10)2-1-3-9-5;7-5-3-1-2-4-6(5)8(9)10;4-3-1-2-3;1-2-3/h2-4,6-8,12,14H,5,9-11,13H2,1H3;1-3,5-7,11,13,26H,4,8-10,12H2,(H,21,24);1-6,9-10,18H,7-8H2,(H,19,20);1-6,9-10H,7-8H2,(H,17,19);1-4,7,10H,5-6H2;1-4,7,11H,5-6,10H2;1-3H;1-4H;3H,1-2,4H2;3H,2H2,1H3 |
| InChIKey | QWKDKLQUNYDKHF-UHFFFAOYSA-N |
| XLogP | 20.40 |
| TPSA | 460.33 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 142 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1989.51 |
| LogP ≤ 5 | 20.40 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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