2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone

C20H27Cl2N3O — CID 68776073

IUPAC2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIInChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2
InChIKeyLWDJYEJRZVMWMH-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.35
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone

2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone (PubChem CID 68776073) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone
PubChem CID68776073
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIInChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2
InChIKeyLWDJYEJRZVMWMH-UHFFFAOYSA-N
XLogP3.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone (CID 68776073) is 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone?
The InChIKey is LWDJYEJRZVMWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone?
2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone has a molecular weight of 396.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)ethanone is sourced from PubChem (CID 68776073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).