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

C16H15FN4O3 — CID 123525999

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCOC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
InChIInChI=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)
InChIKeyOQPYEAKBHFRYPQ-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.73
Rot. Bonds4

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 NameMethyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID123525999
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Namemethyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCOC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
InChIInChI=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)
InChIKeyOQPYEAKBHFRYPQ-UHFFFAOYSA-N
XLogP1.73
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).

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