7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one

C16H16N2O3 — CID 62987889

IUPAC7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C16H16N2O3/c1-20-14-5-3-2-4-11(14)9-18-13-7-6-12(17)8-15(13)21-10-16(18)19/h2-8H,9-10,17H2,1H3
InChIKeyVHOJRTSTXADVGV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.20
Rot. Bonds3

About 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one

7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 62987889) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID62987889
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C16H16N2O3/c1-20-14-5-3-2-4-11(14)9-18-13-7-6-12(17)8-15(13)21-10-16(18)19/h2-8H,9-10,17H2,1H3
InChIKeyVHOJRTSTXADVGV-UHFFFAOYSA-N
XLogP2.20
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one (CID 62987889) is 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one is COc1ccccc1CN1C(=O)COc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is VHOJRTSTXADVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-14-5-3-2-4-11(14)9-18-13-7-6-12(17)8-15(13)21-10-16(18)19/h2-8H,9-10,17H2,1H3.
What are the key properties of 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 284.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 62987889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).