2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide

C22H31N3O5 — CID 110213315

IUPAC2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide
SMILESCOc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC1CCCOC1)C2=O
InChIInChI=1S/C22H31N3O5/c1-24-9-7-22(8-10-24)15-25(13-20(26)23-16-4-3-11-29-14-16)21(27)18-6-5-17(28-2)12-19(18)30-22/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,23,26)
InChIKeyLQUAVFAIPARJOG-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.29
Rot. Bonds4

About 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide

2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide (PubChem CID 110213315) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide.

Molecular Properties

Compound Name2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide
PubChem CID110213315
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide
SMILESCOc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC1CCCOC1)C2=O
InChIInChI=1S/C22H31N3O5/c1-24-9-7-22(8-10-24)15-25(13-20(26)23-16-4-3-11-29-14-16)21(27)18-6-5-17(28-2)12-19(18)30-22/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,23,26)
InChIKeyLQUAVFAIPARJOG-UHFFFAOYSA-N
XLogP1.29
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide?
The IUPAC name of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide (CID 110213315) is 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide.
What is the SMILES notation for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide?
The canonical SMILES for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide is COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC1CCCOC1)C2=O.
What is the InChIKey of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide?
The InChIKey is LQUAVFAIPARJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-24-9-7-22(8-10-24)15-25(13-20(26)23-16-4-3-11-29-14-16)21(27)18-6-5-17(28-2)12-19(18)30-22/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide?
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide has a molecular weight of 417.51 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide is sourced from PubChem (CID 110213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).