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

C12H15N3O2 — CID 115207268

IUPAC6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CNC3)cc2N1
InChIInChI=1S/C12H15N3O2/c16-12-7-17-11-2-1-9(3-10(11)15-12)14-6-8-4-13-5-8/h1-3,8,13-14H,4-7H2,(H,15,16)
InChIKeyBHXRNXPHWKDWTF-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.65
Rot. Bonds3

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

6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 115207268) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID115207268
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CNC3)cc2N1
InChIInChI=1S/C12H15N3O2/c16-12-7-17-11-2-1-9(3-10(11)15-12)14-6-8-4-13-5-8/h1-3,8,13-14H,4-7H2,(H,15,16)
InChIKeyBHXRNXPHWKDWTF-UHFFFAOYSA-N
XLogP0.65
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
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-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 115207268) is 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCC3CNC3)cc2N1.
What is the InChIKey of 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is BHXRNXPHWKDWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12-7-17-11-2-1-9(3-10(11)15-12)14-6-8-4-13-5-8/h1-3,8,13-14H,4-7H2,(H,15,16).
What are the key properties of 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115207268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).