6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one

C15H12BrFN2O2 — CID 28523025

IUPAC6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cc(Br)ccc3F)cc2N1
InChIInChI=1S/C15H12BrFN2O2/c16-10-1-3-12(17)9(5-10)7-18-11-2-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyKDNDTIYQVAOXHO-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.53
Rot. Bonds3

About 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 28523025) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID28523025
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cc(Br)ccc3F)cc2N1
InChIInChI=1S/C15H12BrFN2O2/c16-10-1-3-12(17)9(5-10)7-18-11-2-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyKDNDTIYQVAOXHO-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 28523025) is 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCc3cc(Br)ccc3F)cc2N1.
What is the InChIKey of 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is KDNDTIYQVAOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c16-10-1-3-12(17)9(5-10)7-18-11-2-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.18 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28523025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).