7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one

C12H10FN3O2 — CID 167066753

IUPAC7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)OCC(=O)N3)c(F)[nH]1
InChIInChI=1S/C12H10FN3O2/c1-6-14-11(12(13)15-6)7-2-3-8-9(4-7)18-5-10(17)16-8/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyNVJFMSRMUYAWQP-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.86
Rot. Bonds1

About 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one

7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 167066753) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID167066753
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)OCC(=O)N3)c(F)[nH]1
InChIInChI=1S/C12H10FN3O2/c1-6-14-11(12(13)15-6)7-2-3-8-9(4-7)18-5-10(17)16-8/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyNVJFMSRMUYAWQP-UHFFFAOYSA-N
XLogP1.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 167066753) is 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)OCC(=O)N3)c(F)[nH]1.
What is the InChIKey of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NVJFMSRMUYAWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c1-6-14-11(12(13)15-6)7-2-3-8-9(4-7)18-5-10(17)16-8/h2-4H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one?
7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 247.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).