2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane

C19H28N2O3 — CID 56744612

IUPAC2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCOc1cc2c(cc1CN1CCC3(CCCNC3)C1)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-22-16-11-18-17(23-8-3-9-24-18)10-15(16)12-21-7-5-19(14-21)4-2-6-20-13-19/h10-11,20H,2-9,12-14H2,1H3
InChIKeyAYYKLHCIBVWGLM-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.43
Rot. Bonds3

About 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane

2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 56744612) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane
PubChem CID56744612
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCOc1cc2c(cc1CN1CCC3(CCCNC3)C1)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-22-16-11-18-17(23-8-3-9-24-18)10-15(16)12-21-7-5-19(14-21)4-2-6-20-13-19/h10-11,20H,2-9,12-14H2,1H3
InChIKeyAYYKLHCIBVWGLM-UHFFFAOYSA-N
XLogP2.43
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane with MolForge

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Related Compounds

2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 56757251
2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120907793
7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
CID 56754640
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908237
(5S)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 95227016
2-[(2,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906879
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-6-methoxyphenol
CID 102849331
(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 97132227
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
2-[(2-chloro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120966878
4-bromo-5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-methoxyphenol;hydrochloride
CID 120907996
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane?
The IUPAC name of 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane (CID 56744612) is 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane is COc1cc2c(cc1CN1CCC3(CCCNC3)C1)OCCCO2.
What is the InChIKey of 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane?
The InChIKey is AYYKLHCIBVWGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-22-16-11-18-17(23-8-3-9-24-18)10-15(16)12-21-7-5-19(14-21)4-2-6-20-13-19/h10-11,20H,2-9,12-14H2,1H3.
What are the key properties of 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane?
2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 332.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 56744612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).