methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C16H15FN4O3 — CID 123525999

About methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123525999) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 123525999
• Molecular Formula: C16H15FN4O3
• Molecular Weight: 330.32 g/mol
• Exact Mass: 330.11
• IUPAC Name: methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: COC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
• InChI: InChI=1S/C16H15FN4O3/c1-23-15(22)6-10-4-11(17)16-13(5-10)21(2-3-24-16)14(7-18)12-8-19-9-20-12/h4-5,8-9,14H,2-3,6H2,1H3,(H,19,20)
• InChIKey: OQPYEAKBHFRYPQ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 91.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.32
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123525999) is methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is COC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.

What is the InChIKey of methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is OQPYEAKBHFRYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-23-15(22)6-10-4-11(17)16-13(5-10)21(2-3-24-16)14(7-18)12-8-19-9-20-12/h4-5,8-9,14H,2-3,6H2,1H3,(H,19,20).

What are the key properties of methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 330.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123525999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).