methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate

C13H13NO4 — CID 115098940

IUPACmethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CC1)CO2
InChIInChI=1S/C13H13NO4/c1-17-11(15)8-2-3-10-9(6-8)14-12(16)13(4-5-13)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyKFUVGHMUIXLZJE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds1

About methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate

methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate (PubChem CID 115098940) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
PubChem CID115098940
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CC1)CO2
InChIInChI=1S/C13H13NO4/c1-17-11(15)8-2-3-10-9(6-8)14-12(16)13(4-5-13)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyKFUVGHMUIXLZJE-UHFFFAOYSA-N
XLogP1.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate 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

7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166666045
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
CID 167003598
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
CID 115100013
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate (CID 115098940) is methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C1(CC1)CO2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The InChIKey is KFUVGHMUIXLZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-11(15)8-2-3-10-9(6-8)14-12(16)13(4-5-13)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate is sourced from PubChem (CID 115098940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).