(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C18H24ClNO2 — CID 124838924

IUPAC(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cc2c(c(CN3CC[C@H]4CCCC[C@H]4C3)c1)OCOC2
InChIInChI=1S/C18H24ClNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h7-8,13-14H,1-6,9-12H2/t13-,14+/m1/s1
InChIKeyORDWTQMJVXHERZ-KGLIPLIRSA-N
MW321.85 g/mol
LogP4.22
Rot. Bonds2

About (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 124838924) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID124838924
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cc2c(c(CN3CC[C@H]4CCCC[C@H]4C3)c1)OCOC2
InChIInChI=1S/C18H24ClNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h7-8,13-14H,1-6,9-12H2/t13-,14+/m1/s1
InChIKeyORDWTQMJVXHERZ-KGLIPLIRSA-N
XLogP4.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 124838924) is (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1cc2c(c(CN3CC[C@H]4CCCC[C@H]4C3)c1)OCOC2.
What is the InChIKey of (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is ORDWTQMJVXHERZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24ClNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h7-8,13-14H,1-6,9-12H2/t13-,14+/m1/s1.
What are the key properties of (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 321.85 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 124838924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).