4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one

C17H16FNO2 — CID 3227574

IUPAC4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C(C)O2
InChIInChI=1S/C17H16FNO2/c1-11-6-7-16-15(8-11)19(17(20)12(2)21-16)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3
InChIKeyZNFHEFYHRQLBIR-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.45
Rot. Bonds2

About 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one

4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 3227574) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID3227574
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C(C)O2
InChIInChI=1S/C17H16FNO2/c1-11-6-7-16-15(8-11)19(17(20)12(2)21-16)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3
InChIKeyZNFHEFYHRQLBIR-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one (CID 3227574) is 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C(C)O2.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ZNFHEFYHRQLBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11-6-7-16-15(8-11)19(17(20)12(2)21-16)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 285.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3227574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).