2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine

C15H20ClNO3 — CID 117479457

IUPAC2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
SMILESCOc1c(Cl)cc2c(c1CC1CCCN1)OCCCO2
InChIInChI=1S/C15H20ClNO3/c1-18-14-11(8-10-4-2-5-17-10)15-13(9-12(14)16)19-6-3-7-20-15/h9-10,17H,2-8H2,1H3
InChIKeyDUPMPNGDXUVGBY-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.80
Rot. Bonds3

About 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine

2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine (PubChem CID 117479457) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
PubChem CID117479457
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
SMILESCOc1c(Cl)cc2c(c1CC1CCCN1)OCCCO2
InChIInChI=1S/C15H20ClNO3/c1-18-14-11(8-10-4-2-5-17-10)15-13(9-12(14)16)19-6-3-7-20-15/h9-10,17H,2-8H2,1H3
InChIKeyDUPMPNGDXUVGBY-UHFFFAOYSA-N
XLogP2.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine with MolForge

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Related Compounds

2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117400428
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
2-[(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)methyl]piperidine
CID 117432392
1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432311
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2-[(3-chloro-2,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117392691

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine (CID 117479457) is 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine is COc1c(Cl)cc2c(c1CC1CCCN1)OCCCO2.
What is the InChIKey of 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine?
The InChIKey is DUPMPNGDXUVGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-18-14-11(8-10-4-2-5-17-10)15-13(9-12(14)16)19-6-3-7-20-15/h9-10,17H,2-8H2,1H3.
What are the key properties of 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine?
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine has a molecular weight of 297.78 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine is sourced from PubChem (CID 117479457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).