ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate

C18H23NO4 — CID 92592951

IUPACethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CN(C)C(=O)c1ccccc1O2
InChIInChI=1S/C18H23NO4/c1-3-22-17(21)13-8-10-18(11-9-13)12-19(2)16(20)14-6-4-5-7-15(14)23-18/h4-7,13H,3,8-12H2,1-2H3
InChIKeySCTJBSBYDCPSPB-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.64
Rot. Bonds2

About ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate

ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate (PubChem CID 92592951) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
PubChem CID92592951
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CN(C)C(=O)c1ccccc1O2
InChIInChI=1S/C18H23NO4/c1-3-22-17(21)13-8-10-18(11-9-13)12-19(2)16(20)14-6-4-5-7-15(14)23-18/h4-7,13H,3,8-12H2,1-2H3
InChIKeySCTJBSBYDCPSPB-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
CID 110245343
ethyl 4-oxo-7-phenylspiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
CID 59898622
ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
CID 124824195
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 1-(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)piperidine-4-carboxylate
CID 75768338
N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
CID 110213271
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213269
ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate
CID 23822129
ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 20587797
ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 77394129
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate (CID 92592951) is ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate is CCOC(=O)C1CCC2(CC1)CN(C)C(=O)c1ccccc1O2.
What is the InChIKey of ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate?
The InChIKey is SCTJBSBYDCPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-22-17(21)13-8-10-18(11-9-13)12-19(2)16(20)14-6-4-5-7-15(14)23-18/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate?
ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 92592951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).