1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone

C22H30FN5O — CID 42830257

IUPAC1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone
SMILESCC(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C22H30FN5O/c1-17(2)10-11-24-16-22(29)28-13-3-12-27(14-15-28)21-9-8-20(25-26-21)18-4-6-19(23)7-5-18/h4-9,17,24H,3,10-16H2,1-2H3
InChIKeyZPNGCDFIONNJEP-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone

1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone (PubChem CID 42830257) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone
PubChem CID42830257
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone
SMILESCC(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C22H30FN5O/c1-17(2)10-11-24-16-22(29)28-13-3-12-27(14-15-28)21-9-8-20(25-26-21)18-4-6-19(23)7-5-18/h4-9,17,24H,3,10-16H2,1-2H3
InChIKeyZPNGCDFIONNJEP-UHFFFAOYSA-N
XLogP2.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone (CID 42830257) is 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone is CC(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone?
The InChIKey is ZPNGCDFIONNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-17(2)10-11-24-16-22(29)28-13-3-12-27(14-15-28)21-9-8-20(25-26-21)18-4-6-19(23)7-5-18/h4-9,17,24H,3,10-16H2,1-2H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone?
1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone has a molecular weight of 399.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(3-methylbutylamino)ethanone is sourced from PubChem (CID 42830257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).