5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid

C14H18N2O2 — CID 115100009

IUPAC5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
SMILESCN1CC2(CCC2)CNc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O2/c1-16-9-14(5-2-6-14)8-15-11-4-3-10(13(17)18)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyIQIVAJFHIONKIX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds1

About 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid

5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid (PubChem CID 115100009) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid.

Molecular Properties

Compound Name5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
PubChem CID115100009
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
SMILESCN1CC2(CCC2)CNc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O2/c1-16-9-14(5-2-6-14)8-15-11-4-3-10(13(17)18)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyIQIVAJFHIONKIX-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The IUPAC name of 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid (CID 115100009) is 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid.
What is the SMILES notation for 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The canonical SMILES for 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid is CN1CC2(CCC2)CNc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The InChIKey is IQIVAJFHIONKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-9-14(5-2-6-14)8-15-11-4-3-10(13(17)18)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid is sourced from PubChem (CID 115100009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).