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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).