1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone

C14H16N2O3 — CID 9101960

IUPAC1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)ON=C2c3ccccc3CC[C@H]2N1O
InChIInChI=1S/C14H16N2O3/c1-9(17)14(2)16(18)12-8-7-10-5-3-4-6-11(10)13(12)15-19-14/h3-6,12,18H,7-8H2,1-2H3/t12-,14+/m1/s1
InChIKeyYMTFSWVCCUBEKQ-OCCSQVGLSA-N
MW260.29 g/mol
LogP1.73
Rot. Bonds1

About 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone

1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone (PubChem CID 9101960) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
PubChem CID9101960
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)ON=C2c3ccccc3CC[C@H]2N1O
InChIInChI=1S/C14H16N2O3/c1-9(17)14(2)16(18)12-8-7-10-5-3-4-6-11(10)13(12)15-19-14/h3-6,12,18H,7-8H2,1-2H3/t12-,14+/m1/s1
InChIKeyYMTFSWVCCUBEKQ-OCCSQVGLSA-N
XLogP1.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone with MolForge

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Related Compounds

1-(4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl)ethanone
CID 16285722
1-[(3R,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
CID 9101956
1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101965
1-[(4S,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101971
1-[(4R,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101976
1-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101980
1-(5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl)ethanone
CID 16285723
1-[(3R,4aS)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
CID 25711500
1-[(3S,4aS)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
CID 25711501

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone (CID 9101960) is 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone is CC(=O)[C@]1(C)ON=C2c3ccccc3CC[C@H]2N1O.
What is the InChIKey of 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone?
The InChIKey is YMTFSWVCCUBEKQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)14(2)16(18)12-8-7-10-5-3-4-6-11(10)13(12)15-19-14/h3-6,12,18H,7-8H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone?
1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone has a molecular weight of 260.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone is sourced from PubChem (CID 9101960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).