7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one

C15H17FN4O3 — CID 171985101

IUPAC7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2cc(F)c(N3N=CCN(C)C3=O)cc21
InChIInChI=1S/C15H17FN4O3/c1-3-5-19-12-8-11(20-15(22)18(2)6-4-17-20)10(16)7-13(12)23-9-14(19)21/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyONLMIXIQQUWRAJ-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.82
Rot. Bonds3

About 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one

7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one (PubChem CID 171985101) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one
PubChem CID171985101
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2cc(F)c(N3N=CCN(C)C3=O)cc21
InChIInChI=1S/C15H17FN4O3/c1-3-5-19-12-8-11(20-15(22)18(2)6-4-17-20)10(16)7-13(12)23-9-14(19)21/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyONLMIXIQQUWRAJ-UHFFFAOYSA-N
XLogP1.82
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one (CID 171985101) is 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2cc(F)c(N3N=CCN(C)C3=O)cc21.
What is the InChIKey of 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is ONLMIXIQQUWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-3-5-19-12-8-11(20-15(22)18(2)6-4-17-20)10(16)7-13(12)23-9-14(19)21/h4,7-8H,3,5-6,9H2,1-2H3.
What are the key properties of 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one?
7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 320.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 171985101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).