6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one

C22H21FN2O4 — CID 60604199

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)OCCCO3)nn1CCCOc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c23-17-4-6-18(7-5-17)27-12-1-11-25-22(26)10-8-19(24-25)16-3-9-20-21(15-16)29-14-2-13-28-20/h3-10,15H,1-2,11-14H2
InChIKeyYMVDQOLLRMVHAM-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.68
Rot. Bonds6

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one (PubChem CID 60604199) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one
PubChem CID60604199
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)OCCCO3)nn1CCCOc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c23-17-4-6-18(7-5-17)27-12-1-11-25-22(26)10-8-19(24-25)16-3-9-20-21(15-16)29-14-2-13-28-20/h3-10,15H,1-2,11-14H2
InChIKeyYMVDQOLLRMVHAM-UHFFFAOYSA-N
XLogP3.68
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 146083867
2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
CID 59849703
2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
CID 166189622
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide
CID 167897019
N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-2-phenoxyacetamide
CID 42138740
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 16885563
2-(4-ethylphenoxy)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]ethanesulfonamide
CID 90518927

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one (CID 60604199) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one is O=c1ccc(-c2ccc3c(c2)OCCCO3)nn1CCCOc1ccc(F)cc1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one?
The InChIKey is YMVDQOLLRMVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-17-4-6-18(7-5-17)27-12-1-11-25-22(26)10-8-19(24-25)16-3-9-20-21(15-16)29-14-2-13-28-20/h3-10,15H,1-2,11-14H2.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one has a molecular weight of 396.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-fluorophenoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 60604199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).