methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate

C15H17NO4 — CID 115100013

IUPACmethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCC1(CCCC1)C(=O)N2
InChIInChI=1S/C15H17NO4/c1-19-13(17)10-5-4-6-11-12(10)20-9-15(14(18)16-11)7-2-3-8-15/h4-6H,2-3,7-9H2,1H3,(H,16,18)
InChIKeySAKIUPKFWPGRCA-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.36
Rot. Bonds1

About methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate

methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate (PubChem CID 115100013) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
PubChem CID115100013
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCC1(CCCC1)C(=O)N2
InChIInChI=1S/C15H17NO4/c1-19-13(17)10-5-4-6-11-12(10)20-9-15(14(18)16-11)7-2-3-8-15/h4-6H,2-3,7-9H2,1H3,(H,16,18)
InChIKeySAKIUPKFWPGRCA-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate with MolForge

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
CID 115100144
1-O-methyl 2-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] benzene-1,2-dicarboxylate
CID 56505639
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-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
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 methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate (CID 115100013) is methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate is COC(=O)c1cccc2c1OCC1(CCCC1)C(=O)N2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate?
The InChIKey is SAKIUPKFWPGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-13(17)10-5-4-6-11-12(10)20-9-15(14(18)16-11)7-2-3-8-15/h4-6H,2-3,7-9H2,1H3,(H,16,18).
What are the key properties of methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.36, 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'-cyclopentane]-9-carboxylate is sourced from PubChem (CID 115100013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).