2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

C16H12FNO4 — CID 702605

IUPAC2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccccc3F)oc(=O)c2cc1OC
InChIInChI=1S/C16H12FNO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3
InChIKeyFPVVYTVVOHLHAI-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.01
Rot. Bonds3

About 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 702605) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID702605
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccccc3F)oc(=O)c2cc1OC
InChIInChI=1S/C16H12FNO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3
InChIKeyFPVVYTVVOHLHAI-UHFFFAOYSA-N
XLogP3.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 702605) is 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3ccccc3F)oc(=O)c2cc1OC.
What is the InChIKey of 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is FPVVYTVVOHLHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 301.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 702605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).