6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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

C67H78F4N14O3 — CID 157393717

IUPAC6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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
SMILESCC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21.CC[C@H](C)C1C(N)=Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C34H40FN7O2.C33H38F3N7O/c1-22(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)29-30(37)40-26-12-11-24(38-14-7-15-42(3)4)18-25(26)31-41-27-17-22(10-13-28(27)43(29)31)32(44)39-19-21-8-6-9-23(16-21)33(34,35)36/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43);6,8-13,16-18,20,29,38H,5,7,14-15,19H2,1-4H3,(H2,37,40)(H,39,44)/t31-;20-,29?/m10/s1
InChIKeyBMHZRVPBMCHOME-BVRJPALCSA-N
MW1203.45 g/mol
LogP11.92
Rot. Bonds18

About 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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

6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 157393717) has the molecular formula C67H78F4N14O3 and a molecular weight of 1203.45 g/mol. Its IUPAC name is 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 Name6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 CID157393717
Molecular FormulaC67H78F4N14O3
Molecular Weight1203.45 g/mol
Exact Mass1202.63
IUPAC Name6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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
SMILESCC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21.CC[C@H](C)C1C(N)=Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C34H40FN7O2.C33H38F3N7O/c1-22(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)29-30(37)40-26-12-11-24(38-14-7-15-42(3)4)18-25(26)31-41-27-17-22(10-13-28(27)43(29)31)32(44)39-19-21-8-6-9-23(16-21)33(34,35)36/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43);6,8-13,16-18,20,29,38H,5,7,14-15,19H2,1-4H3,(H2,37,40)(H,39,44)/t31-;20-,29?/m10/s1
InChIKeyBMHZRVPBMCHOME-BVRJPALCSA-N
XLogP11.92
TPSA186.31 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.45
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 with MolForge

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Related Compounds

(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
CID 135407952
2-[3-(4-Methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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(2S)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
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[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
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(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 135407979
N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide
CID 127052309
(7S)-7-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
CID 135407930
(7S)-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
CID 135869412
(7S)-2-(3-acetamidopyrrolidin-1-yl)-7-butan-2-yl-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
CID 136036237
(7S)-2-(benzylamino)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
CID 136036259
(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-piperidin-1-ylethylamino)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
CID 136036260

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 157393717) is 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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(N)=Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21.
What is the InChIKey of 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 BMHZRVPBMCHOME-BVRJPALCSA-N. The full InChI is InChI=1S/C34H40FN7O2.C33H38F3N7O/c1-22(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)29-30(37)40-26-12-11-24(38-14-7-15-42(3)4)18-25(26)31-41-27-17-22(10-13-28(27)43(29)31)32(44)39-19-21-8-6-9-23(16-21)33(34,35)36/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43);6,8-13,16-18,20,29,38H,5,7,14-15,19H2,1-4H3,(H2,37,40)(H,39,44)/t31-;20-,29?/m10/s1.
What are the key properties of 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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?
6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 1203.45 g/mol, XLogP of 11.92, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(2S)-butan-2-yl]-2-[3-(dimethylamino)propylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-benzimidazolo[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 157393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).