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

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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).