6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one

C14H13N3O2 — CID 28651604

IUPAC6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cccnc3)cc2N1
InChIInChI=1S/C14H13N3O2/c18-14-9-19-13-4-3-11(6-12(13)17-14)16-8-10-2-1-5-15-7-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyYNXXWNQLAKXYPO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.02
Rot. Bonds3

About 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one

6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 28651604) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID28651604
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cccnc3)cc2N1
InChIInChI=1S/C14H13N3O2/c18-14-9-19-13-4-3-11(6-12(13)17-14)16-8-10-2-1-5-15-7-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyYNXXWNQLAKXYPO-UHFFFAOYSA-N
XLogP2.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16615876
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114554836
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146021487
6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115950997

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 28651604) is 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCc3cccnc3)cc2N1.
What is the InChIKey of 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is YNXXWNQLAKXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-14-9-19-13-4-3-11(6-12(13)17-14)16-8-10-2-1-5-15-7-10/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 255.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28651604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).