6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one

C15H13FN2O3 — CID 115950997

IUPAC6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cccc(F)c3O)cc2N1
InChIInChI=1S/C15H13FN2O3/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyGHVGSYLWRUHVMV-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.47
Rot. Bonds3

About 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 115950997) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID115950997
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cccc(F)c3O)cc2N1
InChIInChI=1S/C15H13FN2O3/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyGHVGSYLWRUHVMV-UHFFFAOYSA-N
XLogP2.47
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 115950997) is 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCc3cccc(F)c3O)cc2N1.
What is the InChIKey of 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GHVGSYLWRUHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19).
What are the key properties of 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 288.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115950997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).