2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one

C17H21N3O3 — CID 15599429

IUPAC2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21N3O3/c1-9(2)20-13-8-12(16-10(3)7-15(21)18-19-16)5-6-14(13)23-11(4)17(20)22/h5-6,8-11H,7H2,1-4H3,(H,18,21)
InChIKeyXMIDPHDHXKOIDZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.07
Rot. Bonds2

About 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one

2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 15599429) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID15599429
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21N3O3/c1-9(2)20-13-8-12(16-10(3)7-15(21)18-19-16)5-6-14(13)23-11(4)17(20)22/h5-6,8-11H,7H2,1-4H3,(H,18,21)
InChIKeyXMIDPHDHXKOIDZ-UHFFFAOYSA-N
XLogP2.07
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 72163622
6-[1-ethyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163623
6-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)-2H-1,4-benzoxazin-3(4H)-one
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one (CID 15599429) is 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one is CC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is XMIDPHDHXKOIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-9(2)20-13-8-12(16-10(3)7-15(21)18-19-16)5-6-14(13)23-11(4)17(20)22/h5-6,8-11H,7H2,1-4H3,(H,18,21).
What are the key properties of 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one?
2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 315.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 15599429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).