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

C16H22ClNO2 — CID 117476778

IUPAC2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCC(C)c1c2c(cc(Cl)c1C1CCCN1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-10(2)14-15(12-5-3-6-18-12)11(17)9-13-16(14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3
InChIKeyPLGBRRXDBHBMHC-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.05
Rot. Bonds2

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

2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 117476778) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID117476778
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCC(C)c1c2c(cc(Cl)c1C1CCCN1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-10(2)14-15(12-5-3-6-18-12)11(17)9-13-16(14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3
InChIKeyPLGBRRXDBHBMHC-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117494550
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476785
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423026
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117346616
2-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117385693
2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine
CID 117417340

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 117476778) is 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is CC(C)c1c2c(cc(Cl)c1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is PLGBRRXDBHBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-10(2)14-15(12-5-3-6-18-12)11(17)9-13-16(14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3.
What are the key properties of 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 295.81 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 117476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).