5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one

C20H17FN4O4 — CID 165406376

IUPAC5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
SMILESCOc1ccc(COc2ccc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1F
InChIInChI=1S/C20H17FN4O4/c1-24-18(26)8-7-17(23-24)25-10-12-9-14(4-5-15(12)20(25)27)29-11-13-3-6-16(28-2)19(21)22-13/h3-9H,10-11H2,1-2H3
InChIKeyXPVQWXQTNTWUKS-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.06
Rot. Bonds5

About 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one

5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one (PubChem CID 165406376) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
PubChem CID165406376
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
SMILESCOc1ccc(COc2ccc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1F
InChIInChI=1S/C20H17FN4O4/c1-24-18(26)8-7-17(23-24)25-10-12-9-14(4-5-15(12)20(25)27)29-11-13-3-6-16(28-2)19(21)22-13/h3-9H,10-11H2,1-2H3
InChIKeyXPVQWXQTNTWUKS-UHFFFAOYSA-N
XLogP2.06
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one (CID 165406376) is 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one is COc1ccc(COc2ccc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1F.
What is the InChIKey of 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one?
The InChIKey is XPVQWXQTNTWUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-24-18(26)8-7-17(23-24)25-10-12-9-14(4-5-15(12)20(25)27)29-11-13-3-6-16(28-2)19(21)22-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one?
5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one has a molecular weight of 396.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 165406376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).