2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid

C17H22N2O4 — CID 92559778

IUPAC2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)O)CC1(CCN(C)CC1)O2
InChIInChI=1S/C17H22N2O4/c1-12-3-4-14-13(9-12)16(22)19(10-15(20)21)11-17(23-14)5-7-18(2)8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyKYAIUSSMLDXMNY-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.38
Rot. Bonds2

About 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid

2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid (PubChem CID 92559778) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid
PubChem CID92559778
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)O)CC1(CCN(C)CC1)O2
InChIInChI=1S/C17H22N2O4/c1-12-3-4-14-13(9-12)16(22)19(10-15(20)21)11-17(23-14)5-7-18(2)8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyKYAIUSSMLDXMNY-UHFFFAOYSA-N
XLogP1.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-cyclopentyl-2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
CID 110213291
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
2-(5-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115023854
2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 92559811
2-(2-methyl-7-oxo-6-oxa-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 105485391
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
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524

Frequently Asked Questions

What is the IUPAC name of 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid?
The IUPAC name of 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid (CID 92559778) is 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid.
What is the SMILES notation for 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid?
The canonical SMILES for 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid is Cc1ccc2c(c1)C(=O)N(CC(=O)O)CC1(CCN(C)CC1)O2.
What is the InChIKey of 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid?
The InChIKey is KYAIUSSMLDXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-3-4-14-13(9-12)16(22)19(10-15(20)21)11-17(23-14)5-7-18(2)8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid?
2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)acetic acid is sourced from PubChem (CID 92559778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).