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

C16H19FN6O4 — CID 118796166

IUPAC3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCOCCn1cnnc1CN(C)C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2
InChIInChI=1S/C16H19FN6O4/c1-22(7-13-21-18-9-23(13)3-4-26-2)16(25)19-10-5-11(17)15-12(6-10)20-14(24)8-27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyFVMJRNLUJODEJA-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.06
Rot. Bonds6

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

3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (PubChem CID 118796166) has the molecular formula C16H19FN6O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
PubChem CID118796166
Molecular FormulaC16H19FN6O4
Molecular Weight378.36 g/mol
Exact Mass378.15
IUPAC Name3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCOCCn1cnnc1CN(C)C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2
InChIInChI=1S/C16H19FN6O4/c1-22(7-13-21-18-9-23(13)3-4-26-2)16(25)19-10-5-11(17)15-12(6-10)20-14(24)8-27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyFVMJRNLUJODEJA-UHFFFAOYSA-N
XLogP1.06
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (CID 118796166) is 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is COCCn1cnnc1CN(C)C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2.
What is the InChIKey of 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The InChIKey is FVMJRNLUJODEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O4/c1-22(7-13-21-18-9-23(13)3-4-26-2)16(25)19-10-5-11(17)15-12(6-10)20-14(24)8-27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,25)(H,20,24).
What are the key properties of 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea has a molecular weight of 378.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 118796166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).