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

C14H18ClNO3 — CID 117456238

IUPAC2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
SMILESCOc1c(Cl)cc2c(c1C1CCCN1)OCCCO2
InChIInChI=1S/C14H18ClNO3/c1-17-13-9(15)8-11-14(19-7-3-6-18-11)12(13)10-4-2-5-16-10/h8,10,16H,2-7H2,1H3
InChIKeyFJQZCCYYCCHAHM-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.93
Rot. Bonds2

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

2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine (PubChem CID 117456238) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine.

Molecular Properties

Compound Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
PubChem CID117456238
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
SMILESCOc1c(Cl)cc2c(c1C1CCCN1)OCCCO2
InChIInChI=1S/C14H18ClNO3/c1-17-13-9(15)8-11-14(19-7-3-6-18-11)12(13)10-4-2-5-16-10/h8,10,16H,2-7H2,1H3
InChIKeyFJQZCCYYCCHAHM-UHFFFAOYSA-N
XLogP2.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117385693
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476778
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117494550
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117385569
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117346616
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432295
2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)piperidine
CID 117397972

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine (CID 117456238) is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine.
What is the SMILES notation for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The canonical SMILES for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine is COc1c(Cl)cc2c(c1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The InChIKey is FJQZCCYYCCHAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-17-13-9(15)8-11-14(19-7-3-6-18-11)12(13)10-4-2-5-16-10/h8,10,16H,2-7H2,1H3.
What are the key properties of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine has a molecular weight of 283.75 g/mol, XLogP of 2.93, 2 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)pyrrolidine is sourced from PubChem (CID 117456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).