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

C13H15NO2 — CID 115099444

IUPACspiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2ccccc2OCC12CCCC2
InChIInChI=1S/C13H15NO2/c15-12-13(7-3-4-8-13)9-16-11-6-2-1-5-10(11)14-12/h1-2,5-6H,3-4,7-9H2,(H,14,15)
InChIKeyQQVZNGAGCLAEAY-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds

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

spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one (PubChem CID 115099444) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Namespiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one
PubChem CID115099444
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namespiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2ccccc2OCC12CCCC2
InChIInChI=1S/C13H15NO2/c15-12-13(7-3-4-8-13)9-16-11-6-2-1-5-10(11)14-12/h1-2,5-6H,3-4,7-9H2,(H,14,15)
InChIKeyQQVZNGAGCLAEAY-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one (CID 115099444) is spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one is O=C1Nc2ccccc2OCC12CCCC2.
What is the InChIKey of spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one?
The InChIKey is QQVZNGAGCLAEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-13(7-3-4-8-13)9-16-11-6-2-1-5-10(11)14-12/h1-2,5-6H,3-4,7-9H2,(H,14,15).
What are the key properties of spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one?
spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one has a molecular weight of 217.27 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 115099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).