4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one

C22H31N3O4 — CID 110213269

IUPAC4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCC1CN(C(=O)CN2CC3(CCN(C)CC3)Oc3ccccc3C2=O)CC(C)O1
InChIInChI=1S/C22H31N3O4/c1-16-12-24(13-17(2)28-16)20(26)14-25-15-22(8-10-23(3)11-9-22)29-19-7-5-4-6-18(19)21(25)27/h4-7,16-17H,8-15H2,1-3H3
InChIKeyJQOPYAQRXWECGW-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.62
Rot. Bonds2

About 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one

4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 110213269) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID110213269
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCC1CN(C(=O)CN2CC3(CCN(C)CC3)Oc3ccccc3C2=O)CC(C)O1
InChIInChI=1S/C22H31N3O4/c1-16-12-24(13-17(2)28-16)20(26)14-25-15-22(8-10-23(3)11-9-22)29-19-7-5-4-6-18(19)21(25)27/h4-7,16-17H,8-15H2,1-3H3
InChIKeyJQOPYAQRXWECGW-UHFFFAOYSA-N
XLogP1.62
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213276
2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid
CID 92559778
N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
CID 110213271
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
CID 23109320
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
CID 110245250
(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 92591724
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
CID 110245343
13-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110070745
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide
CID 110213315
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide
CID 92564999

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 110213269) is 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one is CC1CN(C(=O)CN2CC3(CCN(C)CC3)Oc3ccccc3C2=O)CC(C)O1.
What is the InChIKey of 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is JQOPYAQRXWECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16-12-24(13-17(2)28-16)20(26)14-25-15-22(8-10-23(3)11-9-22)29-19-7-5-4-6-18(19)21(25)27/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 401.51 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 110213269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).