8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane

C21H22BrNO3 — CID 86753734

IUPAC8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESBrc1ccc2c(c1)C(N1CCC3(CC1)OCCO3)c1ccccc1CO2
InChIInChI=1S/C21H22BrNO3/c22-16-5-6-19-18(13-16)20(17-4-2-1-3-15(17)14-24-19)23-9-7-21(8-10-23)25-11-12-26-21/h1-6,13,20H,7-12,14H2
InChIKeyGCWNTXJLVNDASL-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.27
Rot. Bonds1

About 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 86753734) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID86753734
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESBrc1ccc2c(c1)C(N1CCC3(CC1)OCCO3)c1ccccc1CO2
InChIInChI=1S/C21H22BrNO3/c22-16-5-6-19-18(13-16)20(17-4-2-1-3-15(17)14-24-19)23-9-7-21(8-10-23)25-11-12-26-21/h1-6,13,20H,7-12,14H2
InChIKeyGCWNTXJLVNDASL-UHFFFAOYSA-N
XLogP4.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 86753734) is 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane is Brc1ccc2c(c1)C(N1CCC3(CC1)OCCO3)c1ccccc1CO2.
What is the InChIKey of 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is GCWNTXJLVNDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c22-16-5-6-19-18(13-16)20(17-4-2-1-3-15(17)14-24-19)23-9-7-21(8-10-23)25-11-12-26-21/h1-6,13,20H,7-12,14H2.
What are the key properties of 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 416.32 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 86753734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).