1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one

C23H33N3O3 — CID 110213276

IUPAC1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1)CC1(CCN(C)CC1)O2
InChIInChI=1S/C23H33N3O3/c1-17-6-7-20-19(13-17)22(28)26(15-21(27)25-10-4-5-18(2)14-25)16-23(29-20)8-11-24(3)12-9-23/h6-7,13,18H,4-5,8-12,14-16H2,1-3H3
InChIKeyQLHMGBZXZRZHAA-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.55
Rot. Bonds2

About 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one

1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 110213276) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID110213276
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1)CC1(CCN(C)CC1)O2
InChIInChI=1S/C23H33N3O3/c1-17-6-7-20-19(13-17)22(28)26(15-21(27)25-10-4-5-18(2)14-25)16-23(29-20)8-11-24(3)12-9-23/h6-7,13,18H,4-5,8-12,14-16H2,1-3H3
InChIKeyQLHMGBZXZRZHAA-UHFFFAOYSA-N
XLogP2.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid
CID 92559778
4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one
CID 110213362
4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213269
N-cyclopentyl-2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
CID 110213291
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200545
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
CID 110245250
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 92559811
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375313
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147

Frequently Asked Questions

What is the IUPAC name of 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 110213276) is 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one is Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1)CC1(CCN(C)CC1)O2.
What is the InChIKey of 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is QLHMGBZXZRZHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17-6-7-20-19(13-17)22(28)26(15-21(27)25-10-4-5-18(2)14-25)16-23(29-20)8-11-24(3)12-9-23/h6-7,13,18H,4-5,8-12,14-16H2,1-3H3.
What are the key properties of 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 399.54 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 110213276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).