ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

C18H24N2O5 — CID 71793846

IUPACethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(OC)c3OCC2=O)CC1
InChIInChI=1S/C18H24N2O5/c1-3-24-18(22)19-9-7-14(8-10-19)20-11-13-5-4-6-15(23-2)17(13)25-12-16(20)21/h4-6,14H,3,7-12H2,1-2H3
InChIKeyWEFSIYOAONRQCG-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.04
Rot. Bonds3

About ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (PubChem CID 71793846) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
PubChem CID71793846
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(OC)c3OCC2=O)CC1
InChIInChI=1S/C18H24N2O5/c1-3-24-18(22)19-9-7-14(8-10-19)20-11-13-5-4-6-15(23-2)17(13)25-12-16(20)21/h4-6,14H,3,7-12H2,1-2H3
InChIKeyWEFSIYOAONRQCG-UHFFFAOYSA-N
XLogP2.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 86810289
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
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ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
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ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
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ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate
CID 143065861
7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one
CID 53152716
ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (CID 71793846) is ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(OC)c3OCC2=O)CC1.
What is the InChIKey of ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The InChIKey is WEFSIYOAONRQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-24-18(22)19-9-7-14(8-10-19)20-11-13-5-4-6-15(23-2)17(13)25-12-16(20)21/h4-6,14H,3,7-12H2,1-2H3.
What are the key properties of ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71793846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).