ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate

C22H25NO3 — CID 143065861

IUPACethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C22H25NO3/c1-2-25-22(24)23-13-11-16(12-14-23)21-18-8-4-3-7-17(18)15-26-20-10-6-5-9-19(20)21/h3-10,16,21H,2,11-15H2,1H3
InChIKeyDQDINFGLBFNOLX-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.58
Rot. Bonds2

About ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate

ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate (PubChem CID 143065861) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate
PubChem CID143065861
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C22H25NO3/c1-2-25-22(24)23-13-11-16(12-14-23)21-18-8-4-3-7-17(18)15-26-20-10-6-5-9-19(20)21/h3-10,16,21H,2,11-15H2,1H3
InChIKeyDQDINFGLBFNOLX-UHFFFAOYSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate (CID 143065861) is ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3ccccc3COc3ccccc32)CC1.
What is the InChIKey of ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate?
The InChIKey is DQDINFGLBFNOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-25-22(24)23-13-11-16(12-14-23)21-18-8-4-3-7-17(18)15-26-20-10-6-5-9-19(20)21/h3-10,16,21H,2,11-15H2,1H3.
What are the key properties of ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate?
ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143065861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).