(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

C21H26F2N2O — CID 71745378

IUPAC(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc3ccc(OC(F)F)cc3c2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C21H26F2N2O/c1-21(2)13-25(19-6-4-3-5-18(19)24-21)16-9-7-14-8-10-17(26-20(22)23)12-15(14)11-16/h7-12,18-20,24H,3-6,13H2,1-2H3/t18-,19-/m1/s1
InChIKeySLRICNFFHRZOMY-RTBURBONSA-N
MW360.45 g/mol
LogP4.94
Rot. Bonds3

About (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 71745378) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID71745378
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc3ccc(OC(F)F)cc3c2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C21H26F2N2O/c1-21(2)13-25(19-6-4-3-5-18(19)24-21)16-9-7-14-8-10-17(26-20(22)23)12-15(14)11-16/h7-12,18-20,24H,3-6,13H2,1-2H3/t18-,19-/m1/s1
InChIKeySLRICNFFHRZOMY-RTBURBONSA-N
XLogP4.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline with MolForge

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Launch Full Analysis

Related Compounds

(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747543
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
(4aR,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747188
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747728
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747547
(4aR,8aS)-4-(3-chloro-4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(4aS,8aS)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747548
(4aS,8aS)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745192
(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576
(4aS,8aS)-4-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747726
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747906

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 71745378) is (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc3ccc(OC(F)F)cc3c2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is SLRICNFFHRZOMY-RTBURBONSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-21(2)13-25(19-6-4-3-5-18(19)24-21)16-9-7-14-8-10-17(26-20(22)23)12-15(14)11-16/h7-12,18-20,24H,3-6,13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 360.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 71745378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).