1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C15H20N2O4S — CID 92587685

IUPAC1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C15H20N2O4S/c1-2-22(19,20)17-9-7-15(8-10-17)11-16-14(18)12-5-3-4-6-13(12)21-15/h3-6H,2,7-11H2,1H3,(H,16,18)
InChIKeyRCNZZOLZGYCXOJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.99
Rot. Bonds2

About 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 92587685) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID92587685
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C15H20N2O4S/c1-2-22(19,20)17-9-7-15(8-10-17)11-16-14(18)12-5-3-4-6-13(12)21-15/h3-6H,2,7-11H2,1H3,(H,16,18)
InChIKeyRCNZZOLZGYCXOJ-UHFFFAOYSA-N
XLogP0.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
CID 46973309
1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 134788591
1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 154770470
N-(methylcarbamoyl)-2-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 146139547
(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 92591724
1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 167920225
1'-(1H-benzimidazol-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 146106483
4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide
CID 95850846

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 92587685) is 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is CCS(=O)(=O)N1CCC2(CC1)CNC(=O)c1ccccc1O2.
What is the InChIKey of 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is RCNZZOLZGYCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-22(19,20)17-9-7-15(8-10-17)11-16-14(18)12-5-3-4-6-13(12)21-15/h3-6H,2,7-11H2,1H3,(H,16,18).
What are the key properties of 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 324.40 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 92587685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).