1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine

C19H28N2O3 — CID 77086835

IUPAC1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
SMILESCOc1cc2c(cc1CN1CC(N3CCCCC3)C1)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-22-17-11-19-18(23-8-5-9-24-19)10-15(17)12-20-13-16(14-20)21-6-3-2-4-7-21/h10-11,16H,2-9,12-14H2,1H3
InChIKeyFDKKSFVAXRZHAX-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.53
Rot. Bonds4

About 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine

1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine (PubChem CID 77086835) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
PubChem CID77086835
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
SMILESCOc1cc2c(cc1CN1CC(N3CCCCC3)C1)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-22-17-11-19-18(23-8-5-9-24-19)10-15(17)12-20-13-16(14-20)21-6-3-2-4-7-21/h10-11,16H,2-9,12-14H2,1H3
InChIKeyFDKKSFVAXRZHAX-UHFFFAOYSA-N
XLogP2.53
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine with MolForge

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Related Compounds

1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97115646
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133111369
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711803

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine?
The IUPAC name of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine (CID 77086835) is 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine?
The canonical SMILES for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine is COc1cc2c(cc1CN1CC(N3CCCCC3)C1)OCCCO2.
What is the InChIKey of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine?
The InChIKey is FDKKSFVAXRZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-22-17-11-19-18(23-8-5-9-24-19)10-15(17)12-20-13-16(14-20)21-6-3-2-4-7-21/h10-11,16H,2-9,12-14H2,1H3.
What are the key properties of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine?
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine has a molecular weight of 332.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine is sourced from PubChem (CID 77086835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).