(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid

C22H24N2O3 — CID 122194356

IUPAC(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid
SMILESCC1=N[C@H](CC(C)C)C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N2O3/c1-14(2)11-19-21(25)24(13-16-7-5-4-6-8-16)20-12-17(22(26)27)9-10-18(20)15(3)23-19/h4-10,12,14,19H,11,13H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyJBFKXHYJAOYXGI-LJQANCHMSA-N
MW364.45 g/mol
LogP4.16
Rot. Bonds5

About (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid

(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 122194356) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid
PubChem CID122194356
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid
SMILESCC1=N[C@H](CC(C)C)C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N2O3/c1-14(2)11-19-21(25)24(13-16-7-5-4-6-8-16)20-12-17(22(26)27)9-10-18(20)15(3)23-19/h4-10,12,14,19H,11,13H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyJBFKXHYJAOYXGI-LJQANCHMSA-N
XLogP4.16
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
CID 122194363
(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid
CID 137028464
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
CID 97033025
4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 2949890
7-amino-1-benzyl-3-methylquinoline-2,4-dione
CID 83516927
3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid
CID 23134788
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
2-[3-benzyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-2-methylpropanoic acid
CID 3699759

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid (CID 122194356) is (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid is CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is JBFKXHYJAOYXGI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14(2)11-19-21(25)24(13-16-7-5-4-6-8-16)20-12-17(22(26)27)9-10-18(20)15(3)23-19/h4-10,12,14,19H,11,13H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid?
(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 122194356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).