1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one

C16H22N2O2 — CID 118079985

IUPAC1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one
SMILESCC(=O)N1c2ccccc2N(C(=O)CC(C)C)C[C@@H]1C
InChIInChI=1S/C16H22N2O2/c1-11(2)9-16(20)17-10-12(3)18(13(4)19)15-8-6-5-7-14(15)17/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyMQVJOGMUDIEXSD-LBPRGKRZSA-N
MW274.36 g/mol
LogP2.82
Rot. Bonds2

About 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one

1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one (PubChem CID 118079985) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one
PubChem CID118079985
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one
SMILESCC(=O)N1c2ccccc2N(C(=O)CC(C)C)C[C@@H]1C
InChIInChI=1S/C16H22N2O2/c1-11(2)9-16(20)17-10-12(3)18(13(4)19)15-8-6-5-7-14(15)17/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyMQVJOGMUDIEXSD-LBPRGKRZSA-N
XLogP2.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one (CID 118079985) is 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one is CC(=O)N1c2ccccc2N(C(=O)CC(C)C)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one?
The InChIKey is MQVJOGMUDIEXSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)9-16(20)17-10-12(3)18(13(4)19)15-8-6-5-7-14(15)17/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one?
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 118079985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).