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

C14H18N2O3 — CID 62387189

IUPAC6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CCOCC3)cc2N1
InChIInChI=1S/C14H18N2O3/c17-14-9-19-13-2-1-11(7-12(13)16-14)15-8-10-3-5-18-6-4-10/h1-2,7,10,15H,3-6,8-9H2,(H,16,17)
InChIKeyGBBLLGLAZJYTKG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.86
Rot. Bonds3

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

6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 62387189) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID62387189
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CCOCC3)cc2N1
InChIInChI=1S/C14H18N2O3/c17-14-9-19-13-2-1-11(7-12(13)16-14)15-8-10-3-5-18-6-4-10/h1-2,7,10,15H,3-6,8-9H2,(H,16,17)
InChIKeyGBBLLGLAZJYTKG-UHFFFAOYSA-N
XLogP1.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.86
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-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 62387189) is 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCC3CCOCC3)cc2N1.
What is the InChIKey of 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is GBBLLGLAZJYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14-9-19-13-2-1-11(7-12(13)16-14)15-8-10-3-5-18-6-4-10/h1-2,7,10,15H,3-6,8-9H2,(H,16,17).
What are the key properties of 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one?
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62387189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).