[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone

C21H28N2O4 — CID 128706319

IUPAC[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
SMILESCC1CN(C(=O)[C@H]2OCC[C@H]2C)c2ccccc2N1C(=O)[C@@H]1OCC[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-13-8-10-26-18(13)20(24)22-12-15(3)23(17-7-5-4-6-16(17)22)21(25)19-14(2)9-11-27-19/h4-7,13-15,18-19H,8-12H2,1-3H3/t13-,14+,15?,18+,19-/m1/s1
InChIKeyQNJMZPLSKNTRTE-FSKWOHSKSA-N
MW372.47 g/mol
LogP2.60
Rot. Bonds2

About [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone

[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone (PubChem CID 128706319) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
PubChem CID128706319
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
SMILESCC1CN(C(=O)[C@H]2OCC[C@H]2C)c2ccccc2N1C(=O)[C@@H]1OCC[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-13-8-10-26-18(13)20(24)22-12-15(3)23(17-7-5-4-6-16(17)22)21(25)19-14(2)9-11-27-19/h4-7,13-15,18-19H,8-12H2,1-3H3/t13-,14+,15?,18+,19-/m1/s1
InChIKeyQNJMZPLSKNTRTE-FSKWOHSKSA-N
XLogP2.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone?
The IUPAC name of [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone (CID 128706319) is [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone.
What is the SMILES notation for [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone?
The canonical SMILES for [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone is CC1CN(C(=O)[C@H]2OCC[C@H]2C)c2ccccc2N1C(=O)[C@@H]1OCC[C@@H]1C.
What is the InChIKey of [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone?
The InChIKey is QNJMZPLSKNTRTE-FSKWOHSKSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-8-10-26-18(13)20(24)22-12-15(3)23(17-7-5-4-6-16(17)22)21(25)19-14(2)9-11-27-19/h4-7,13-15,18-19H,8-12H2,1-3H3/t13-,14+,15?,18+,19-/m1/s1.
What are the key properties of [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone?
[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone is sourced from PubChem (CID 128706319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).