4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)

C159H164Cl5F12N19O22 — CID 160991989

About 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)

4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160991989) has the molecular formula C159H164Cl5F12N19O22 and a molecular weight of 3098.41 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160991989
• Molecular Formula: C159H164Cl5F12N19O22
• Molecular Weight: 3098.41 g/mol
• Exact Mass: 3094.05
• IUPAC Name: 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C.CN(C)CCN(C)Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1.CN1CCN(Cc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4ccccc43)cc2)CC1.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(CN3CC=CC3)cc2)c2ccccc2C1.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)O)cc32)cc1)N1CCCC1.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)OCC)cc32)cc1)N1CCCC1
• InChI: InChI=1S/C33H35ClN4O4.C31H31ClN4O4.C29H31ClN4O2.C29H33ClN4O2.C28H26ClN3O2.4C2HF3O2.CH4/c1-2-42-31(40)16-8-23-5-11-27-21-37(33(41)26-12-14-28(34)15-13-26)22-30(39)38(29(27)19-23)20-24-6-9-25(10-7-24)32(35)36-17-3-4-18-36;32-26-12-10-24(11-13-26)31(40)35-19-25-9-3-21(6-14-29(38)39)17-27(25)36(28(37)20-35)18-22-4-7-23(8-5-22)30(33)34-15-1-2-16-34;1-31-14-16-32(17-15-31)18-22-6-8-23(9-7-22)19-34-27-5-3-2-4-25(27)20-33(21-28(34)35)29(36)24-10-12-26(30)13-11-24;1-31(2)16-17-32(3)18-22-8-10-23(11-9-22)19-34-27-7-5-4-6-25(27)20-33(21-28(34)35)29(36)24-12-14-26(30)15-13-24;29-25-13-11-23(12-14-25)28(34)31-19-24-5-1-2-6-26(24)32(27(33)20-31)18-22-9-7-21(8-10-22)17-30-15-3-4-16-30;4*3-2(4,5)1(6)7;/h5-7,9-15,19,35H,2-4,8,16-18,20-22H2,1H3;3-5,7-13,17,33H,1-2,6,14-16,18-20H2,(H,38,39);2-13H,14-21H2,1H3;4-15H,16-21H2,1-3H3;1-14H,15-20H2;4*(H,6,7);1H4/b35-32-;33-30-
• InChIKey: UFTJKJUPSRKHAC-GTXPYYTNSA-N
• XLogP: 27.28
• TPSA: 486.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3098.41
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid) (CID 160991989) is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid) is C.CN(C)CCN(C)Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1.CN1CCN(Cc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4ccccc43)cc2)CC1.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(CN3CC=CC3)cc2)c2ccccc2C1.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)O)cc32)cc1)N1CCCC1.[H]/N=C(/c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)OCC)cc32)cc1)N1CCCC1.

What is the InChIKey of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UFTJKJUPSRKHAC-GTXPYYTNSA-N. The full InChI is InChI=1S/C33H35ClN4O4.C31H31ClN4O4.C29H31ClN4O2.C29H33ClN4O2.C28H26ClN3O2.4C2HF3O2.CH4/c1-2-42-31(40)16-8-23-5-11-27-21-37(33(41)26-12-14-28(34)15-13-26)22-30(39)38(29(27)19-23)20-24-6-9-25(10-7-24)32(35)36-17-3-4-18-36;32-26-12-10-24(11-13-26)31(40)35-19-25-9-3-21(6-14-29(38)39)17-27(25)36(28(37)20-35)18-22-4-7-23(8-5-22)30(33)34-15-1-2-16-34;1-31-14-16-32(17-15-31)18-22-6-8-23(9-7-22)19-34-27-5-3-2-4-25(27)20-33(21-28(34)35)29(36)24-10-12-26(30)13-11-24;1-31(2)16-17-32(3)18-22-8-10-23(11-9-22)19-34-27-7-5-4-6-25(27)20-33(21-28(34)35)29(36)24-12-14-26(30)15-13-24;29-25-13-11-23(12-14-25)28(34)31-19-24-5-1-2-6-26(24)32(27(33)20-31)18-22-9-7-21(8-10-22)17-30-15-3-4-16-30;4*3-2(4,5)1(6)7;/h5-7,9-15,19,35H,2-4,8,16-18,20-22H2,1H3;3-5,7-13,17,33H,1-2,6,14-16,18-20H2,(H,38,39);2-13H,14-21H2,1H3;4-15H,16-21H2,1-3H3;1-14H,15-20H2;4*(H,6,7);1H4/b35-32-;33-30-;;;;;;;;.

What are the key properties of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)?

4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3098.41 g/mol, XLogP of 27.28, 33 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160991989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).