1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid

C16H20N2O3 — CID 115100184

IUPAC1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
SMILESCN1CC2(CCCCC2)C(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H20N2O3/c1-18-10-16(7-3-2-4-8-16)15(21)17-12-9-11(14(19)20)5-6-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJOMBWZUEVYPYFK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.72
Rot. Bonds1

About 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid

1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid (PubChem CID 115100184) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
PubChem CID115100184
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
SMILESCN1CC2(CCCCC2)C(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H20N2O3/c1-18-10-16(7-3-2-4-8-16)15(21)17-12-9-11(14(19)20)5-6-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJOMBWZUEVYPYFK-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid with MolForge

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Related Compounds

5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100006
7-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-2-one
CID 115099669
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115099890
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
CID 115099951
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 115099559
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cyclobutane]-6-carboxylic acid
CID 81167355
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclobutane]-6-carboxylic acid
CID 82791107
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964
1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006967
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid?
The IUPAC name of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid (CID 115100184) is 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid is CN1CC2(CCCCC2)C(=O)Nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid?
The InChIKey is JOMBWZUEVYPYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18-10-16(7-3-2-4-8-16)15(21)17-12-9-11(14(19)20)5-6-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid?
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid is sourced from PubChem (CID 115100184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).