2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one

C17H24N2O — CID 63777874

IUPAC2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one
SMILESCN1CCN(CC2CCCCCC2=O)c2ccccc21
InChIInChI=1S/C17H24N2O/c1-18-11-12-19(16-9-6-5-8-15(16)18)13-14-7-3-2-4-10-17(14)20/h5-6,8-9,14H,2-4,7,10-13H2,1H3
InChIKeyIGFSZHKQGYBUBS-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.09
Rot. Bonds2

About 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one

2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one (PubChem CID 63777874) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one
PubChem CID63777874
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one
SMILESCN1CCN(CC2CCCCCC2=O)c2ccccc21
InChIInChI=1S/C17H24N2O/c1-18-11-12-19(16-9-6-5-8-15(16)18)13-14-7-3-2-4-10-17(14)20/h5-6,8-9,14H,2-4,7,10-13H2,1H3
InChIKeyIGFSZHKQGYBUBS-UHFFFAOYSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one (CID 63777874) is 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one is CN1CCN(CC2CCCCCC2=O)c2ccccc21.
What is the InChIKey of 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one?
The InChIKey is IGFSZHKQGYBUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-18-11-12-19(16-9-6-5-8-15(16)18)13-14-7-3-2-4-10-17(14)20/h5-6,8-9,14H,2-4,7,10-13H2,1H3.
What are the key properties of 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one?
2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one is sourced from PubChem (CID 63777874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).