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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Related Compounds

ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
CID 89301033
ethyl 4-(3,4-dihydro-2H-chromene-4-carbonylamino)piperidine-1-carboxylate
CID 110648883
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate
CID 59641788
ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 15571631
ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
CID 97276064
ethyl 4-[(3-oxo-1-benzofuran-4-yl)oxy]piperidine-1-carboxylate
CID 139712196
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
ethyl 4-[[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino]piperidine-1-carboxylate
CID 99939190
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300

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).