[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone

C23H28FN3O4 — CID 59021416

IUPAC[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(OCCCN)cc3F)CCC2)ccc1OC
InChIInChI=1S/C23H28FN3O4/c1-3-30-22-14-16(7-10-21(22)29-2)20-6-4-12-27(26-20)23(28)18-9-8-17(15-19(18)24)31-13-5-11-25/h7-10,14-15H,3-6,11-13,25H2,1-2H3
InChIKeyZIKHTGMZJSEHKK-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.60
Rot. Bonds9

About [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone

[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone (PubChem CID 59021416) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
PubChem CID59021416
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(OCCCN)cc3F)CCC2)ccc1OC
InChIInChI=1S/C23H28FN3O4/c1-3-30-22-14-16(7-10-21(22)29-2)20-6-4-12-27(26-20)23(28)18-9-8-17(15-19(18)24)31-13-5-11-25/h7-10,14-15H,3-6,11-13,25H2,1-2H3
InChIKeyZIKHTGMZJSEHKK-UHFFFAOYSA-N
XLogP3.60
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
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CID 1072359
(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
4-[6-[5-(3-Cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
CID 10326035
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethoxybenzamide
CID 2877899
3-{[2-(3,4-Dimethoxy-phenyl)-acetyl]-hydrazono}-N-furan-2-ylmethyl-butyramide
CID 9609413
N'-[(1E)-1-phenylethylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9616584
N-[1-Furan-2-yl-eth-(E)-ylidene-hydrazinocarbonylmethyl]-3,4-dimethoxy-benzamide
CID 9626106
2-Benzyl-4-(3,4-dimethoxyphenyl)phthalazin-1-one
CID 10904782
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 46947853
N-[2-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzamide
CID 46947855

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone (CID 59021416) is [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone is CCOc1cc(C2=NN(C(=O)c3ccc(OCCCN)cc3F)CCC2)ccc1OC.
What is the InChIKey of [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The InChIKey is ZIKHTGMZJSEHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-3-30-22-14-16(7-10-21(22)29-2)20-6-4-12-27(26-20)23(28)18-9-8-17(15-19(18)24)31-13-5-11-25/h7-10,14-15H,3-6,11-13,25H2,1-2H3.
What are the key properties of [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone?
[4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone has a molecular weight of 429.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)-2-fluorophenyl]-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone is sourced from PubChem (CID 59021416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).