2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C22H18FN3O4 — CID 14423596

IUPAC2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2N1Cc1ccccn1
InChIInChI=1S/C22H18FN3O4/c23-16-9-19-18(25(20(27)12-30-19)11-13-5-3-4-8-24-13)10-17(16)26-21(28)14-6-1-2-7-15(14)22(26)29/h3-5,8-10H,1-2,6-7,11-12H2
InChIKeyXUFACPUFMVKSKV-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.89
Rot. Bonds3

About 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 14423596) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID14423596
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2N1Cc1ccccn1
InChIInChI=1S/C22H18FN3O4/c23-16-9-19-18(25(20(27)12-30-19)11-13-5-3-4-8-24-13)10-17(16)26-21(28)14-6-1-2-7-15(14)22(26)29/h3-5,8-10H,1-2,6-7,11-12H2
InChIKeyXUFACPUFMVKSKV-UHFFFAOYSA-N
XLogP2.89
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 14423596) is 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2N1Cc1ccccn1.
What is the InChIKey of 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is XUFACPUFMVKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-16-9-19-18(25(20(27)12-30-19)11-13-5-3-4-8-24-13)10-17(16)26-21(28)14-6-1-2-7-15(14)22(26)29/h3-5,8-10H,1-2,6-7,11-12H2.
What are the key properties of 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 407.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14423596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).