2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)

C139H123Cl7F15N19O25 — CID 159518621

About 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)

2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159518621) has the molecular formula C139H123Cl7F15N19O25 and a molecular weight of 2992.76 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159518621
• Molecular Formula: C139H123Cl7F15N19O25
• Molecular Weight: 2992.76 g/mol
• Exact Mass: 2987.65
• IUPAC Name: 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)NCCc1ccccn1.O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)Nc1cccnc1.O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)Nc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(OC3CCNCC3)cc2)c2cc(Cl)ccc2C1.[H]/N=C(\C)N1CCC(Oc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4ccc(Cl)cc43)cc2)CC1
• InChI: InChI=1S/C30H30Cl2N4O3.C28H27Cl2N3O3.C25H23ClN4O3.2C23H19ClN4O3.5C2HF3O2/c1-20(33)34-14-12-27(13-15-34)39-26-10-2-21(3-11-26)17-36-28-16-25(32)9-6-23(28)18-35(19-29(36)37)30(38)22-4-7-24(31)8-5-22;29-22-6-3-20(4-7-22)28(35)32-17-21-5-8-23(30)15-26(21)33(27(34)18-32)16-19-1-9-24(10-2-19)36-25-11-13-31-14-12-25;26-20-10-8-18(9-11-20)25(33)29-15-19-5-1-2-7-22(19)30(24(32)17-29)16-23(31)28-14-12-21-6-3-4-13-27-21;24-18-9-7-16(8-10-18)23(31)27-13-17-4-1-2-6-20(17)28(22(30)15-27)14-21(29)26-19-5-3-11-25-12-19;24-18-7-5-16(6-8-18)23(31)27-13-17-3-1-2-4-20(17)28(22(30)15-27)14-21(29)26-19-9-11-25-12-10-19;5*3-2(4,5)1(6)7/h2-11,16,27,33H,12-15,17-19H2,1H3;1-10,15,25,31H,11-14,16-18H2;1-11,13H,12,14-17H2,(H,28,31);1-12H,13-15H2,(H,26,29);1-12H,13-15H2,(H,25,26,29);5*(H,6,7)/b33-20+
• InChIKey: VKSAQOBLWDQFJL-JTWZQJDGSA-N
• XLogP: 24.31
• TPSA: 573.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2992.76
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid) (CID 159518621) is 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid) is O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)NCCc1ccccn1.O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)Nc1cccnc1.O=C(CN1C(=O)CN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21)Nc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(OC3CCNCC3)cc2)c2cc(Cl)ccc2C1.[H]/N=C(\C)N1CCC(Oc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4ccc(Cl)cc43)cc2)CC1.

What is the InChIKey of 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is VKSAQOBLWDQFJL-JTWZQJDGSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3.C28H27Cl2N3O3.C25H23ClN4O3.2C23H19ClN4O3.5C2HF3O2/c1-20(33)34-14-12-27(13-15-34)39-26-10-2-21(3-11-26)17-36-28-16-25(32)9-6-23(28)18-35(19-29(36)37)30(38)22-4-7-24(31)8-5-22;29-22-6-3-20(4-7-22)28(35)32-17-21-5-8-23(30)15-26(21)33(27(34)18-32)16-19-1-9-24(10-2-19)36-25-11-13-31-14-12-25;26-20-10-8-18(9-11-20)25(33)29-15-19-5-1-2-7-22(19)30(24(32)17-29)16-23(31)28-14-12-21-6-3-4-13-27-21;24-18-9-7-16(8-10-18)23(31)27-13-17-4-1-2-6-20(17)28(22(30)15-27)14-21(29)26-19-5-3-11-25-12-19;24-18-7-5-16(6-8-18)23(31)27-13-17-3-1-2-4-20(17)28(22(30)15-27)14-21(29)26-19-9-11-25-12-10-19;5*3-2(4,5)1(6)7/h2-11,16,27,33H,12-15,17-19H2,1H3;1-10,15,25,31H,11-14,16-18H2;1-11,13H,12,14-17H2,(H,28,31);1-12H,13-15H2,(H,26,29);1-12H,13-15H2,(H,25,26,29);5*(H,6,7)/b33-20+;;;;;;;;;.

What are the key properties of 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid)?

2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2992.76 g/mol, XLogP of 24.31, 24 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-3-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide;2-[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyridin-2-ylethyl)acetamide;8-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;8-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159518621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).