2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide

C22H31N3O3 — CID 46879627

IUPAC2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-20(26)16-25-19-11-7-6-10-18(19)22(28-21(25)27)12-14-24(15-13-22)17-8-4-2-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3,(H,23,26)
InChIKeyVSWRFLHZJLIZDC-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.40
Rot. Bonds3

About 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide

2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide (PubChem CID 46879627) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide
PubChem CID46879627
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-20(26)16-25-19-11-7-6-10-18(19)22(28-21(25)27)12-14-24(15-13-22)17-8-4-2-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3,(H,23,26)
InChIKeyVSWRFLHZJLIZDC-UHFFFAOYSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide?
The IUPAC name of 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide (CID 46879627) is 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide is CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21.
What is the InChIKey of 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide?
The InChIKey is VSWRFLHZJLIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-23-20(26)16-25-19-11-7-6-10-18(19)22(28-21(25)27)12-14-24(15-13-22)17-8-4-2-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3,(H,23,26).
What are the key properties of 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide?
2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide has a molecular weight of 385.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-cycloheptyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1-yl)-N-methylacetamide is sourced from PubChem (CID 46879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).