5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C17H16F4N4O2 — CID 154825694

IUPAC5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(N4CCOCC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H16F4N4O2/c18-12-5-10-8-25(14-7-22-23-16(26)15(14)17(19,20)21)9-11(10)6-13(12)24-1-3-27-4-2-24/h5-7,15H,1-4,8-9H2
InChIKeyQRVIXPZWVVKJRG-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.99
Rot. Bonds2

About 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825694) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825694
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(N4CCOCC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H16F4N4O2/c18-12-5-10-8-25(14-7-22-23-16(26)15(14)17(19,20)21)9-11(10)6-13(12)24-1-3-27-4-2-24/h5-7,15H,1-4,8-9H2
InChIKeyQRVIXPZWVVKJRG-UHFFFAOYSA-N
XLogP2.99
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825694) is 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cc(F)c(N4CCOCC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is QRVIXPZWVVKJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-12-5-10-8-25(14-7-22-23-16(26)15(14)17(19,20)21)9-11(10)6-13(12)24-1-3-27-4-2-24/h5-7,15H,1-4,8-9H2.
What are the key properties of 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 384.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).