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

C15H12ClFN2O2 — CID 114841432

IUPAC6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3ccc(Cl)cc3F)cc2N1
InChIInChI=1S/C15H12ClFN2O2/c16-10-2-1-9(12(17)5-10)7-18-11-3-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyWIXZABPVCTYVNP-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.42
Rot. Bonds3

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

6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 114841432) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID114841432
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3ccc(Cl)cc3F)cc2N1
InChIInChI=1S/C15H12ClFN2O2/c16-10-2-1-9(12(17)5-10)7-18-11-3-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyWIXZABPVCTYVNP-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115950997
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 114841931
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-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 114841432) is 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCc3ccc(Cl)cc3F)cc2N1.
What is the InChIKey of 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is WIXZABPVCTYVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c16-10-2-1-9(12(17)5-10)7-18-11-3-4-14-13(6-11)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 306.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114841432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).