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

C16H22ClNO2 — CID 117476785

IUPAC3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCC(C)c1c2c(cc(Cl)c1C1CCNC1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-10(2)14-15(11-4-5-18-9-11)12(17)8-13-16(14)20-7-3-6-19-13/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyZMFVEKMORWFNGP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.70
Rot. Bonds2

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

3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 117476785) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID117476785
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCC(C)c1c2c(cc(Cl)c1C1CCNC1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-10(2)14-15(11-4-5-18-9-11)12(17)8-13-16(14)20-7-3-6-19-13/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyZMFVEKMORWFNGP-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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)pyrrolidine
CID 117476778
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117494550
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117452508
8-chloro-6-piperidin-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117456067
3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)pyrrolidine
CID 115010130
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
3-(4-chloro-5-propan-2-ylfuran-2-yl)pyrrolidine
CID 83835431
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
CID 117452507
3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
CID 117387946
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 117476785) is 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is CC(C)c1c2c(cc(Cl)c1C1CCNC1)OCCCO2.
What is the InChIKey of 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is ZMFVEKMORWFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-10(2)14-15(11-4-5-18-9-11)12(17)8-13-16(14)20-7-3-6-19-13/h8,10-11,18H,3-7,9H2,1-2H3.
What are the key properties of 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
3-(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 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 117476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).