1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine

C22H27NO4 — CID 171353224

IUPAC1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine
SMILESCOc1cc2c(c(OC)c1OC)Oc1ccc(N3CCCCC3)cc1CC2
InChIInChI=1S/C22H27NO4/c1-24-19-14-16-8-7-15-13-17(23-11-5-4-6-12-23)9-10-18(15)27-20(16)22(26-3)21(19)25-2/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyCEEXFROCRRSYBM-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.59
Rot. Bonds4

About 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine

1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine (PubChem CID 171353224) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine.

Molecular Properties

Compound Name1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine
PubChem CID171353224
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine
SMILESCOc1cc2c(c(OC)c1OC)Oc1ccc(N3CCCCC3)cc1CC2
InChIInChI=1S/C22H27NO4/c1-24-19-14-16-8-7-15-13-17(23-11-5-4-6-12-23)9-10-18(15)27-20(16)22(26-3)21(19)25-2/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyCEEXFROCRRSYBM-UHFFFAOYSA-N
XLogP4.59
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine?
The IUPAC name of 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine (CID 171353224) is 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine.
What is the SMILES notation for 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine?
The canonical SMILES for 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine is COc1cc2c(c(OC)c1OC)Oc1ccc(N3CCCCC3)cc1CC2.
What is the InChIKey of 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine?
The InChIKey is CEEXFROCRRSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-24-19-14-16-8-7-15-13-17(23-11-5-4-6-12-23)9-10-18(15)27-20(16)22(26-3)21(19)25-2/h9-10,13-14H,4-8,11-12H2,1-3H3.
What are the key properties of 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine?
1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine has a molecular weight of 369.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine is sourced from PubChem (CID 171353224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).