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

C106H122F4N20O9 — CID 159592641

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

2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 159592641) has the molecular formula C106H122F4N20O9 and a molecular weight of 1896.26 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide
• PubChem CID: 159592641
• Molecular Formula: C106H122F4N20O9
• Molecular Weight: 1896.26 g/mol
• Exact Mass: 1894.96
• IUPAC Name: 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)NC1CCN(c2ccc3c(c2)-c2nc4cc(C(=O)N5CCN(c6ccc(F)cc6)CC5)ccc4n2[C@@H](C(C)C)C(=O)N3)C1.CC(C)C1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(NCCOCCOCCN)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
• InChI: InChI=1S/C37H45N7O2.C35H38FN7O3.C34H39F3N6O4/c1-25(2)34-36(45)39-31-12-11-29(43-20-18-42(19-21-43)24-26-8-6-5-7-9-26)23-30(31)35-38-32-22-27(10-13-33(32)44(34)35)37(46)41(4)28-14-16-40(3)17-15-28;1-21(2)32-34(45)39-29-10-9-27(42-13-12-25(20-42)37-22(3)44)19-28(29)33-38-30-18-23(4-11-31(30)43(32)33)35(46)41-16-14-40(15-17-41)26-7-5-24(36)6-8-26;1-3-21(2)30-33(45)42-27-9-8-25(39-12-14-47-16-15-46-13-11-38)19-26(27)31-41-28-18-23(7-10-29(28)43(30)31)32(44)40-20-22-5-4-6-24(17-22)34(35,36)37/h5-13,22-23,25,28,34H,14-21,24H2,1-4H3,(H,39,45);4-11,18-19,21,25,32H,12-17,20H2,1-3H3,(H,37,44)(H,39,45);4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t;25?,32-;21-,30?/m.00/s1
• InChIKey: MKKXIQOACMHEAZ-SDNFAJCMSA-N
• XLogP: 15.60
• TPSA: 312.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.26
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide (CID 159592641) is 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide.

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

The canonical SMILES for 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccc3c(c2)-c2nc4cc(C(=O)N5CCN(c6ccc(F)cc6)CC5)ccc4n2[C@@H](C(C)C)C(=O)N3)C1.CC(C)C1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21.CC[C@H](C)C1C(=O)Nc2ccc(NCCOCCOCCN)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21.

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

The InChIKey is MKKXIQOACMHEAZ-SDNFAJCMSA-N. The full InChI is InChI=1S/C37H45N7O2.C35H38FN7O3.C34H39F3N6O4/c1-25(2)34-36(45)39-31-12-11-29(43-20-18-42(19-21-43)24-26-8-6-5-7-9-26)23-30(31)35-38-32-22-27(10-13-33(32)44(34)35)37(46)41(4)28-14-16-40(3)17-15-28;1-21(2)32-34(45)39-29-10-9-27(42-13-12-25(20-42)37-22(3)44)19-28(29)33-38-30-18-23(4-11-31(30)43(32)33)35(46)41-16-14-40(15-17-41)26-7-5-24(36)6-8-26;1-3-21(2)30-33(45)42-27-9-8-25(39-12-14-47-16-15-46-13-11-38)19-26(27)31-41-28-18-23(7-10-29(28)43(30)31)32(44)40-20-22-5-4-6-24(17-22)34(35,36)37/h5-13,22-23,25,28,34H,14-21,24H2,1-4H3,(H,39,45);4-11,18-19,21,25,32H,12-17,20H2,1-3H3,(H,37,44)(H,39,45);4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t;25?,32-;21-,30?/m.00/s1.

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

2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 1896.26 g/mol, XLogP of 15.60, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159592641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).