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

C16H16N2O3 — CID 82228638

IUPAC7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1
InChIInChI=1S/C16H16N2O3/c1-20-12-4-2-3-10(7-12)8-15-16(19)18-13-6-5-11(17)9-14(13)21-15/h2-7,9,15H,8,17H2,1H3,(H,18,19)
InChIKeyKHZKQGOWKNDKSQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.22
Rot. Bonds3

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

7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228638) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228638
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1
InChIInChI=1S/C16H16N2O3/c1-20-12-4-2-3-10(7-12)8-15-16(19)18-13-6-5-11(17)9-14(13)21-15/h2-7,9,15H,8,17H2,1H3,(H,18,19)
InChIKeyKHZKQGOWKNDKSQ-UHFFFAOYSA-N
XLogP2.22
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682798
(3S)-6-chloro-3-[(3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 51971626
N-[2-(3-methoxyphenyl)ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769078
12-[(3-methoxyphenyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162803156
2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
CID 20701063
2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228664
5-amino-1-[(3-methoxyphenyl)methyl]-2H-indazol-3-one
CID 68729523
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228638) is 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one is COc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1.
What is the InChIKey of 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KHZKQGOWKNDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-12-4-2-3-10(7-12)8-15-16(19)18-13-6-5-11(17)9-14(13)21-15/h2-7,9,15H,8,17H2,1H3,(H,18,19).
What are the key properties of 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 284.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).