6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one

C23H21FN2O3 — CID 155463897

IUPAC6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H21FN2O3/c1-13-16(14-6-7-21-20(9-14)26-23(27)12-29-21)4-3-5-17(13)15-8-19(24)18(11-25)22(10-15)28-2/h3-10H,11-12,25H2,1-2H3,(H,26,27)
InChIKeyLLWMMOJAIQKVBD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.27
Rot. Bonds4

About 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one

6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155463897) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one
PubChem CID155463897
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H21FN2O3/c1-13-16(14-6-7-21-20(9-14)26-23(27)12-29-21)4-3-5-17(13)15-8-19(24)18(11-25)22(10-15)28-2/h3-10H,11-12,25H2,1-2H3,(H,26,27)
InChIKeyLLWMMOJAIQKVBD-UHFFFAOYSA-N
XLogP4.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one (CID 155463897) is 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one is COc1cc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)c2C)cc(F)c1CN.
What is the InChIKey of 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LLWMMOJAIQKVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-13-16(14-6-7-21-20(9-14)26-23(27)12-29-21)4-3-5-17(13)15-8-19(24)18(11-25)22(10-15)28-2/h3-10H,11-12,25H2,1-2H3,(H,26,27).
What are the key properties of 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one?
6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 392.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155463897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).