1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone

C17H26F2N4O — CID 60500161

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCC2CCCCC21)Cc1nccn1C(F)F
InChIInChI=1S/C17H26F2N4O/c1-21(11-15-20-8-10-23(15)17(18)19)12-16(24)22-9-4-6-13-5-2-3-7-14(13)22/h8,10,13-14,17H,2-7,9,11-12H2,1H3
InChIKeyDHZOTMDPMRBCKK-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.89
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone (PubChem CID 60500161) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone
PubChem CID60500161
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCC2CCCCC21)Cc1nccn1C(F)F
InChIInChI=1S/C17H26F2N4O/c1-21(11-15-20-8-10-23(15)17(18)19)12-16(24)22-9-4-6-13-5-2-3-7-14(13)22/h8,10,13-14,17H,2-7,9,11-12H2,1H3
InChIKeyDHZOTMDPMRBCKK-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone (CID 60500161) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone is CN(CC(=O)N1CCCC2CCCCC21)Cc1nccn1C(F)F.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone?
The InChIKey is DHZOTMDPMRBCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-21(11-15-20-8-10-23(15)17(18)19)12-16(24)22-9-4-6-13-5-2-3-7-14(13)22/h8,10,13-14,17H,2-7,9,11-12H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone has a molecular weight of 340.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone is sourced from PubChem (CID 60500161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).