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

C34H39F3N6O4 — CID 135407962

IUPAC2-[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
SMILESCC[C@H](C)C1C(=O)Nc2ccc(NCCOCCOCCN)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C34H39F3N6O4/c1-3-21(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/h4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t21-,30?/m0/s1
InChIKeyGQOCMXKHMVBLPM-UHWFRNQFSA-N
MW652.72 g/mol
LogP5.60
Rot. Bonds14

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-[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 (PubChem CID 135407962) has the molecular formula C34H39F3N6O4 and a molecular weight of 652.72 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.

Molecular Properties

Compound Name2-[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
PubChem CID135407962
Molecular FormulaC34H39F3N6O4
Molecular Weight652.72 g/mol
Exact Mass652.30
IUPAC Name2-[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
SMILESCC[C@H](C)C1C(=O)Nc2ccc(NCCOCCOCCN)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C34H39F3N6O4/c1-3-21(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/h4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t21-,30?/m0/s1
InChIKeyGQOCMXKHMVBLPM-UHWFRNQFSA-N
XLogP5.60
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
1-(3-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
CID 9905158
1-(3-Trifluoromethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
CID 11012966
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
CID 20779958
2-(4-acetylphenylamino)-N,N-diisopentyl-3-(3-morpholinopropyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432913
N-[5-methyl-1-[(1R,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700165
N-[5-methyl-1-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118119835
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118224069
(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
1-(2,4-difluorophenyl)-2-methyl-N-[2-(4-morpholinyl)ethyl]-5-benzimidazolecarboxamide
CID 3243717
1-(3-fluorophenyl)-N-(2-methoxyethyl)-2-methyl-1H-benzimidazole-5-carboxamide
CID 3244293
2-methyl-1-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
CID 3655468

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?
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 (CID 135407962) 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.
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?
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 is 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?
The InChIKey is GQOCMXKHMVBLPM-UHWFRNQFSA-N. The full InChI is InChI=1S/C34H39F3N6O4/c1-3-21(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/h4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t21-,30?/m0/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-[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 has a molecular weight of 652.72 g/mol, XLogP of 5.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 135407962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).