4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one

C18H19FN2O3 — CID 19006208

IUPAC4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESCCON1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C18H19FN2O3/c1-2-24-21-16-8-15(14(19)7-17(16)23-11-18(21)22)20-9-12-5-3-4-6-13(12)10-20/h7-10H,2-6,11H2,1H3
InChIKeyJIFMZGUYNGSANG-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.17
Rot. Bonds3

About 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one

4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (PubChem CID 19006208) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
PubChem CID19006208
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
SMILESCCON1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21
InChIInChI=1S/C18H19FN2O3/c1-2-24-21-16-8-15(14(19)7-17(16)23-11-18(21)22)20-9-12-5-3-4-6-13(12)10-20/h7-10H,2-6,11H2,1H3
InChIKeyJIFMZGUYNGSANG-UHFFFAOYSA-N
XLogP3.17
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one (CID 19006208) is 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is CCON1C(=O)COc2cc(F)c(-n3cc4c(c3)CCCC4)cc21.
What is the InChIKey of 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is JIFMZGUYNGSANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-2-24-21-16-8-15(14(19)7-17(16)23-11-18(21)22)20-9-12-5-3-4-6-13(12)10-20/h7-10H,2-6,11H2,1H3.
What are the key properties of 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one?
4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 330.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7-fluoro-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 19006208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).