1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione

C17H20N2O4 — CID 110344918

IUPAC1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESO=C1COc2ccc(C(=O)CCC(=O)N3CCCCC3)cc2N1
InChIInChI=1S/C17H20N2O4/c20-14(5-7-17(22)19-8-2-1-3-9-19)12-4-6-15-13(10-12)18-16(21)11-23-15/h4,6,10H,1-3,5,7-9,11H2,(H,18,21)
InChIKeyQGSUKWWNNRHYEY-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.99
Rot. Bonds4

About 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione

1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione (PubChem CID 110344918) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
PubChem CID110344918
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESO=C1COc2ccc(C(=O)CCC(=O)N3CCCCC3)cc2N1
InChIInChI=1S/C17H20N2O4/c20-14(5-7-17(22)19-8-2-1-3-9-19)12-4-6-15-13(10-12)18-16(21)11-23-15/h4,6,10H,1-3,5,7-9,11H2,(H,18,21)
InChIKeyQGSUKWWNNRHYEY-UHFFFAOYSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione with MolForge

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Related Compounds

6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione (CID 110344918) is 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione is O=C1COc2ccc(C(=O)CCC(=O)N3CCCCC3)cc2N1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione?
The InChIKey is QGSUKWWNNRHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-14(5-7-17(22)19-8-2-1-3-9-19)12-4-6-15-13(10-12)18-16(21)11-23-15/h4,6,10H,1-3,5,7-9,11H2,(H,18,21).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione?
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione has a molecular weight of 316.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 110344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).