1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C19H18N2O4 — CID 118079482

IUPAC1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C
InChIInChI=1S/C19H18N2O4/c1-12-10-20(15-5-3-4-6-16(15)21(12)13(2)22)19(23)14-7-8-17-18(9-14)25-11-24-17/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyMEUUYXYRQKUFFQ-LBPRGKRZSA-N
MW338.36 g/mol
LogP2.82
Rot. Bonds1

About 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079482) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079482
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C
InChIInChI=1S/C19H18N2O4/c1-12-10-20(15-5-3-4-6-16(15)21(12)13(2)22)19(23)14-7-8-17-18(9-14)25-11-24-17/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyMEUUYXYRQKUFFQ-LBPRGKRZSA-N
XLogP2.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-methyl-4-(naphthalene-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123485876
1,3-benzodioxol-5-yl-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110602501
4-(1,3-benzodioxole-5-carbonyl)-1-propan-2-yl-3H-quinoxalin-2-one
CID 110742163
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1,3-benzodioxol-5-yl-(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110662954
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 93238246
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079138
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691484

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079482) is 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is MEUUYXYRQKUFFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-10-20(15-5-3-4-6-16(15)21(12)13(2)22)19(23)14-7-8-17-18(9-14)25-11-24-17/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 338.36 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).