1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea

C17H21FN6O3 — CID 74239235

IUPAC1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
SMILESCC(C)CC(NC(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)c1ncnn1C
InChIInChI=1S/C17H21FN6O3/c1-9(2)4-13(16-19-8-20-24(16)3)23-17(26)21-10-5-11(18)15-12(6-10)22-14(25)7-27-15/h5-6,8-9,13H,4,7H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyIHEUBYBKQIZSIN-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.19
Rot. Bonds5

About 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea

1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea (PubChem CID 74239235) has the molecular formula C17H21FN6O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
PubChem CID74239235
Molecular FormulaC17H21FN6O3
Molecular Weight376.39 g/mol
Exact Mass376.17
IUPAC Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
SMILESCC(C)CC(NC(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)c1ncnn1C
InChIInChI=1S/C17H21FN6O3/c1-9(2)4-13(16-19-8-20-24(16)3)23-17(26)21-10-5-11(18)15-12(6-10)22-14(25)7-27-15/h5-6,8-9,13H,4,7H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyIHEUBYBKQIZSIN-UHFFFAOYSA-N
XLogP2.19
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea (CID 74239235) is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea.
What is the SMILES notation for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The canonical SMILES for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea is CC(C)CC(NC(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)c1ncnn1C.
What is the InChIKey of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The InChIKey is IHEUBYBKQIZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O3/c1-9(2)4-13(16-19-8-20-24(16)3)23-17(26)21-10-5-11(18)15-12(6-10)22-14(25)7-27-15/h5-6,8-9,13H,4,7H2,1-3H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea has a molecular weight of 376.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea is sourced from PubChem (CID 74239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).