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

C14H14FN3O2 — CID 167066958

IUPAC7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)OC(C)(C)C(=O)N3)c(F)[nH]1
InChIInChI=1S/C14H14FN3O2/c1-7-16-11(12(15)17-7)8-4-5-9-10(6-8)20-14(2,3)13(19)18-9/h4-6H,1-3H3,(H,16,17)(H,18,19)
InChIKeyXDCPQAKFJSPSQP-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.63
Rot. Bonds1

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

7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 167066958) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID167066958
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)OC(C)(C)C(=O)N3)c(F)[nH]1
InChIInChI=1S/C14H14FN3O2/c1-7-16-11(12(15)17-7)8-4-5-9-10(6-8)20-14(2,3)13(19)18-9/h4-6H,1-3H3,(H,16,17)(H,18,19)
InChIKeyXDCPQAKFJSPSQP-UHFFFAOYSA-N
XLogP2.63
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.63
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)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 167066958) is 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)OC(C)(C)C(=O)N3)c(F)[nH]1.
What is the InChIKey of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XDCPQAKFJSPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-7-16-11(12(15)17-7)8-4-5-9-10(6-8)20-14(2,3)13(19)18-9/h4-6H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 275.28 g/mol, XLogP of 2.63, 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)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).