2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

C105H124F4N20O6 — CID 157354771

About 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (PubChem CID 157354771) has the molecular formula C105H124F4N20O6 and a molecular weight of 1838.27 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
• PubChem CID: 157354771
• Molecular Formula: C105H124F4N20O6
• Molecular Weight: 1838.27 g/mol
• Exact Mass: 1836.99
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
• SMILES: CC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
• InChI: InChI=1S/C38H47N7O2.C34H40FN7O2.C33H37F3N6O2/c1-5-26(2)35-37(46)40-32-13-12-30(44-21-19-43(20-22-44)25-27-9-7-6-8-10-27)24-31(32)36-39-33-23-28(11-14-34(33)45(35)36)38(47)42(4)29-15-17-41(3)18-16-29;1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26;1-5-20(2)29-32(44)40-26-12-11-24(37-14-7-15-41(3)4)18-25(26)30-39-27-17-22(10-13-28(27)42(29)30)31(43)38-19-21-8-6-9-23(16-21)33(34,35)36/h6-14,23-24,26,29,35H,5,15-22,25H2,1-4H3,(H,40,46);6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43);6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t26-,35?;31-;20-,29?/m010/s1
• InChIKey: BHYKKVSVSCFMEQ-XNOSUOCYSA-N
• XLogP: 17.60
• TPSA: 253.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.27
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (CID 157354771) is 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is CC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The InChIKey is BHYKKVSVSCFMEQ-XNOSUOCYSA-N. The full InChI is InChI=1S/C38H47N7O2.C34H40FN7O2.C33H37F3N6O2/c1-5-26(2)35-37(46)40-32-13-12-30(44-21-19-43(20-22-44)25-27-9-7-6-8-10-27)24-31(32)36-39-33-23-28(11-14-34(33)45(35)36)38(47)42(4)29-15-17-41(3)18-16-29;1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26;1-5-20(2)29-32(44)40-26-12-11-24(37-14-7-15-41(3)4)18-25(26)30-39-27-17-22(10-13-28(27)42(29)30)31(43)38-19-21-8-6-9-23(16-21)33(34,35)36/h6-14,23-24,26,29,35H,5,15-22,25H2,1-4H3,(H,40,46);6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43);6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t26-,35?;31-;20-,29?/m010/s1.

What are the key properties of 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one has a molecular weight of 1838.27 g/mol, XLogP of 17.60, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-7-[(2S)-butan-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 157354771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).