(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

C33H37F3N6O2 — CID 135407930

IUPAC(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
SMILESCCC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C33H37F3N6O2/c1-5-20(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/h6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t20?,29-/m1/s1
InChIKeyFNLDJFVOPARNLY-NORZDRCHSA-N
MW606.69 g/mol
LogP6.55
Rot. Bonds10

About (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

(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 (PubChem CID 135407930) has the molecular formula C33H37F3N6O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135407930
Molecular FormulaC33H37F3N6O2
Molecular Weight606.69 g/mol
Exact Mass606.29
IUPAC Name(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
SMILESCCC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C33H37F3N6O2/c1-5-20(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/h6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t20?,29-/m1/s1
InChIKeyFNLDJFVOPARNLY-NORZDRCHSA-N
XLogP6.55
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21.
What is the InChIKey of (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?
The InChIKey is FNLDJFVOPARNLY-NORZDRCHSA-N. The full InChI is InChI=1S/C33H37F3N6O2/c1-5-20(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/h6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t20?,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 606.69 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135407930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).