ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate

C149H156N22O19 — CID 158822776

About ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate

ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate (PubChem CID 158822776) has the molecular formula C149H156N22O19 and a molecular weight of 2559.02 g/mol. Its IUPAC name is ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate
• PubChem CID: 158822776
• Molecular Formula: C149H156N22O19
• Molecular Weight: 2559.02 g/mol
• Exact Mass: 2557.19
• IUPAC Name: ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate
• SMILES: CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2-n2c(n[nH]c2=O)C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2-n2cnnc2C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N2CCN=C2C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(N(C)C)C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(NN)C1.CCOC(=O)N1CC(N)=Nc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2C1
• InChI: InChI=1S/C26H27N3O3.C26H29N3O3.C25H24N4O4.C25H24N4O3.C24H26N4O3.C23H26N4O3/c1-2-32-26(31)22-16-21-15-20(9-10-23(21)29-14-11-27-24(29)17-22)18-5-7-19(8-6-18)25(30)28-12-3-4-13-28;1-4-32-26(31)22-16-21-15-20(11-12-23(21)27-24(17-22)28(2)3)18-7-9-19(10-8-18)25(30)29-13-5-6-14-29;1-2-33-24(31)20-14-19-13-18(9-10-21(19)29-22(15-20)26-27-25(29)32)16-5-7-17(8-6-16)23(30)28-11-3-4-12-28;1-2-32-25(31)21-14-20-13-19(9-10-22(20)29-16-26-27-23(29)15-21)17-5-7-18(8-6-17)24(30)28-11-3-4-12-28;1-2-31-24(30)20-14-19-13-18(9-10-21(19)26-22(15-20)27-25)16-5-7-17(8-6-16)23(29)28-11-3-4-12-28;1-2-30-23(29)27-14-19-13-18(9-10-20(19)25-21(24)15-27)16-5-7-17(8-6-16)22(28)26-11-3-4-12-26/h5-10,15-16H,2-4,11-14,17H2,1H3;7-12,15-16H,4-6,13-14,17H2,1-3H3;5-10,13-14H,2-4,11-12,15H2,1H3,(H,27,32);5-10,13-14,16H,2-4,11-12,15H2,1H3;5-10,13-14H,2-4,11-12,15,25H2,1H3,(H,26,27);5-10,13H,2-4,11-12,14-15H2,1H3,(H2,24,25)
• InChIKey: IWBQWNFTFSDKGP-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 484.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.02
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate?

The IUPAC name of ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate (CID 158822776) is ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate.

What is the SMILES notation for ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate?

The canonical SMILES for ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate is CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2-n2c(n[nH]c2=O)C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2-n2cnnc2C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N2CCN=C2C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(N(C)C)C1.CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(NN)C1.CCOC(=O)N1CC(N)=Nc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2C1.

What is the InChIKey of ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate?

The InChIKey is IWBQWNFTFSDKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C26H29N3O3.C25H24N4O4.C25H24N4O3.C24H26N4O3.C23H26N4O3/c1-2-32-26(31)22-16-21-15-20(9-10-23(21)29-14-11-27-24(29)17-22)18-5-7-19(8-6-18)25(30)28-12-3-4-13-28;1-4-32-26(31)22-16-21-15-20(11-12-23(21)27-24(17-22)28(2)3)18-7-9-19(10-8-18)25(30)29-13-5-6-14-29;1-2-33-24(31)20-14-19-13-18(9-10-21(19)29-22(15-20)26-27-25(29)32)16-5-7-17(8-6-16)23(30)28-11-3-4-12-28;1-2-32-25(31)21-14-20-13-19(9-10-22(20)29-16-26-27-23(29)15-21)17-5-7-18(8-6-17)24(30)28-11-3-4-12-28;1-2-31-24(30)20-14-19-13-18(9-10-21(19)26-22(15-20)27-25)16-5-7-17(8-6-16)23(29)28-11-3-4-12-28;1-2-30-23(29)27-14-19-13-18(9-10-20(19)25-21(24)15-27)16-5-7-17(8-6-16)22(28)26-11-3-4-12-26/h5-10,15-16H,2-4,11-14,17H2,1H3;7-12,15-16H,4-6,13-14,17H2,1-3H3;5-10,13-14H,2-4,11-12,15H2,1H3,(H,27,32);5-10,13-14,16H,2-4,11-12,15H2,1H3;5-10,13-14H,2-4,11-12,15,25H2,1H3,(H,26,27);5-10,13H,2-4,11-12,14-15H2,1H3,(H2,24,25).

What are the key properties of ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate?

ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate has a molecular weight of 2559.02 g/mol, XLogP of 22.31, 23 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 1-oxo-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydro-1H-imidazo[1,2-a][1]benzazepine-5-carboxylate;ethyl 8-[4-(pyrrolidine-1-carbonyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carboxylate is sourced from PubChem (CID 158822776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).