3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C19H17FN2O6 — CID 139597409

IUPAC3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H17FN2O6/c20-12-7-15-14(21(6-5-17(24)25)16(23)9-28-15)8-13(12)22-18(26)10-3-1-2-4-11(10)19(22)27/h7-8H,1-6,9H2,(H,24,25)
InChIKeyUZNFWTZACJHTFC-UHFFFAOYSA-N
MW388.35 g/mol
LogP1.77
Rot. Bonds4

About 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 139597409) has the molecular formula C19H17FN2O6 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID139597409
Molecular FormulaC19H17FN2O6
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H17FN2O6/c20-12-7-15-14(21(6-5-17(24)25)16(23)9-28-15)8-13(12)22-18(26)10-3-1-2-4-11(10)19(22)27/h7-8H,1-6,9H2,(H,24,25)
InChIKeyUZNFWTZACJHTFC-UHFFFAOYSA-N
XLogP1.77
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 139597409) is 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is O=C(O)CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is UZNFWTZACJHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6/c20-12-7-15-14(21(6-5-17(24)25)16(23)9-28-15)8-13(12)22-18(26)10-3-1-2-4-11(10)19(22)27/h7-8H,1-6,9H2,(H,24,25).
What are the key properties of 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 388.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 139597409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).