6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one

C14H16ClNO2 — CID 115099747

IUPAC6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2c(Cl)cccc2OCC12CCCCC2
InChIInChI=1S/C14H16ClNO2/c15-10-5-4-6-11-12(10)16-13(17)14(9-18-11)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17)
InChIKeyHJFRREYLIWYFEO-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.62
Rot. Bonds

About 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one

6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one (PubChem CID 115099747) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
PubChem CID115099747
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2c(Cl)cccc2OCC12CCCCC2
InChIInChI=1S/C14H16ClNO2/c15-10-5-4-6-11-12(10)16-13(17)14(9-18-11)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17)
InChIKeyHJFRREYLIWYFEO-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
CID 115100144
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
8-chlorospiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-one
CID 104839626
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
spiro[2H-1-benzofuran-3,3'-piperidine];hydrochloride
CID 146155745
5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097319
5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one
CID 82131386
1'-[(4-fluorophenyl)methyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134791874
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134793162
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
CID 115100013
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

Frequently Asked Questions

What is the IUPAC name of 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one (CID 115099747) is 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one is O=C1Nc2c(Cl)cccc2OCC12CCCCC2.
What is the InChIKey of 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The InChIKey is HJFRREYLIWYFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-10-5-4-6-11-12(10)16-13(17)14(9-18-11)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17).
What are the key properties of 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one has a molecular weight of 265.74 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 115099747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).