4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C16H19F3N2O5 — CID 146134668

IUPAC4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CCC(=O)O)c2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O3.C2HF3O2/c1-15-8-9-16(13(17)6-7-14(18)19)12-5-3-2-4-11(12)10-15;3-2(4,5)1(6)7/h2-5H,6-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyHINNKFYEKWQUHQ-UHFFFAOYSA-N
MW376.33 g/mol
LogP1.96
Rot. Bonds3

About 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146134668) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146134668
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CCC(=O)O)c2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O3.C2HF3O2/c1-15-8-9-16(13(17)6-7-14(18)19)12-5-3-2-4-11(12)10-15;3-2(4,5)1(6)7/h2-5H,6-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyHINNKFYEKWQUHQ-UHFFFAOYSA-N
XLogP1.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
CID 71931108
2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
CID 120613000
3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 119953711
2-(2-ethoxyphenoxy)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 167894695
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 97239804
(5S)-5-[2-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 167765151
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 146134668) is 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)CCC(=O)O)c2ccccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HINNKFYEKWQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.C2HF3O2/c1-15-8-9-16(13(17)6-7-14(18)19)12-5-3-2-4-11(12)10-15;3-2(4,5)1(6)7/h2-5H,6-10H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 376.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146134668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).