methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate

C15H18N2O3 — CID 115100058

IUPACmethyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2
InChIInChI=1S/C15H18N2O3/c1-20-13(18)10-5-4-6-11-12(10)17-14(19)15(9-16-11)7-2-3-8-15/h4-6,16H,2-3,7-9H2,1H3,(H,17,19)
InChIKeyOHGQTICWSZTLTB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds1

About methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate

methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate (PubChem CID 115100058) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
PubChem CID115100058
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2
InChIInChI=1S/C15H18N2O3/c1-20-13(18)10-5-4-6-11-12(10)17-14(19)15(9-16-11)7-2-3-8-15/h4-6,16H,2-3,7-9H2,1H3,(H,17,19)
InChIKeyOHGQTICWSZTLTB-UHFFFAOYSA-N
XLogP2.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate with MolForge

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Related Compounds

methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
CID 115100013
6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 82008505
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096573
spiro[1,2-dihydroindole-3,1'-cyclobutane]-4-carboxylic acid
CID 139410820
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099069

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate (CID 115100058) is methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate is COC(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate?
The InChIKey is OHGQTICWSZTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-13(18)10-5-4-6-11-12(10)17-14(19)15(9-16-11)7-2-3-8-15/h4-6,16H,2-3,7-9H2,1H3,(H,17,19).
What are the key properties of methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate is sourced from PubChem (CID 115100058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).