4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one

C18H13FIN3O2 — CID 147222142

IUPAC4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(-c2cnn(I)c2)cc1F
InChIInChI=1S/C18H13FIN3O2/c19-15-7-12(14-8-21-23(20)10-14)5-6-13(15)9-22-16-3-1-2-4-17(16)25-11-18(22)24/h1-8,10H,9,11H2
InChIKeyCHHCSGGFTXZNEO-UHFFFAOYSA-N
MW449.22 g/mol
LogP3.81
Rot. Bonds3

About 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one

4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 147222142) has the molecular formula C18H13FIN3O2 and a molecular weight of 449.22 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID147222142
Molecular FormulaC18H13FIN3O2
Molecular Weight449.22 g/mol
Exact Mass449.00
IUPAC Name4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(-c2cnn(I)c2)cc1F
InChIInChI=1S/C18H13FIN3O2/c19-15-7-12(14-8-21-23(20)10-14)5-6-13(15)9-22-16-3-1-2-4-17(16)25-11-18(22)24/h1-8,10H,9,11H2
InChIKeyCHHCSGGFTXZNEO-UHFFFAOYSA-N
XLogP3.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-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

4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 163893777
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
1'-acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one (CID 147222142) is 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1ccc(-c2cnn(I)c2)cc1F.
What is the InChIKey of 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is CHHCSGGFTXZNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FIN3O2/c19-15-7-12(14-8-21-23(20)10-14)5-6-13(15)9-22-16-3-1-2-4-17(16)25-11-18(22)24/h1-8,10H,9,11H2.
What are the key properties of 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one?
4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 449.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 147222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).