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

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

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Related Compounds

15-Bromo-6-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
CID 10044041
15-Bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
CID 10691657
15-Bromo-11-ethyl-6-methoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
CID 10833201
N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine
CID 166440188
1-[[5-Bromo-2-(difluoromethoxy)phenyl]methyl]-4-(1,3-dioxolan-2-yl)piperidine
CID 56413001
1-[[5-Bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine
CID 56500683
3-(3-Bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 9843847
8-[[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 11247980
1-[[5-Bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
CID 11375950
1-[(5-Bromo-2-methoxyphenyl)methyl]-2-phenylpiperidine
CID 20628316
1-(2-Bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-phenylpiperidin-4-ol
CID 22124531
3-(5-bromo-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22744687

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).