7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one

C15H15N3O2 — CID 79267257

IUPAC7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)COc3cc(N)ccc32)n1
InChIInChI=1S/C15H15N3O2/c1-10-3-2-4-12(17-10)8-18-13-6-5-11(16)7-14(13)20-9-15(18)19/h2-7H,8-9,16H2,1H3
InChIKeyCAVSJIVHVDQAEV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.90
Rot. Bonds2

About 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one

7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 79267257) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
PubChem CID79267257
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)COc3cc(N)ccc32)n1
InChIInChI=1S/C15H15N3O2/c1-10-3-2-4-12(17-10)8-18-13-6-5-11(16)7-14(13)20-9-15(18)19/h2-7H,8-9,16H2,1H3
InChIKeyCAVSJIVHVDQAEV-UHFFFAOYSA-N
XLogP1.90
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.90
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-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one (CID 79267257) is 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one is Cc1cccc(CN2C(=O)COc3cc(N)ccc32)n1.
What is the InChIKey of 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is CAVSJIVHVDQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-3-2-4-12(17-10)8-18-13-6-5-11(16)7-14(13)20-9-15(18)19/h2-7H,8-9,16H2,1H3.
What are the key properties of 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 79267257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).