spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one

C12H13NO2 — CID 126827517

IUPACspiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
SMILESO=C1NCC2(CCC2)Oc2ccccc21
InChIInChI=1S/C12H13NO2/c14-11-9-4-1-2-5-10(9)15-12(8-13-11)6-3-7-12/h1-2,4-5H,3,6-8H2,(H,13,14)
InChIKeyYASCFFLFWNEMNJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.73
Rot. Bonds

About spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one

spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one (PubChem CID 126827517) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one.

Molecular Properties

Compound Namespiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
PubChem CID126827517
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namespiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
SMILESO=C1NCC2(CCC2)Oc2ccccc21
InChIInChI=1S/C12H13NO2/c14-11-9-4-1-2-5-10(9)15-12(8-13-11)6-3-7-12/h1-2,4-5H,3,6-8H2,(H,13,14)
InChIKeyYASCFFLFWNEMNJ-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one?
The IUPAC name of spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one (CID 126827517) is spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one.
What is the SMILES notation for spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one?
The canonical SMILES for spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one is O=C1NCC2(CCC2)Oc2ccccc21.
What is the InChIKey of spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one?
The InChIKey is YASCFFLFWNEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-9-4-1-2-5-10(9)15-12(8-13-11)6-3-7-12/h1-2,4-5H,3,6-8H2,(H,13,14).
What are the key properties of spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one?
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one has a molecular weight of 203.24 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one is sourced from PubChem (CID 126827517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).