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

C21H29FN6O — CID 42830256

IUPAC2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCN(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H29FN6O/c1-26(2)13-10-23-16-21(29)28-12-3-11-27(14-15-28)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,23H,3,10-16H2,1-2H3
InChIKeyDXNRKBNOORTDFL-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.47
Rot. Bonds7

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

2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 42830256) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID42830256
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCN(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H29FN6O/c1-26(2)13-10-23-16-21(29)28-12-3-11-27(14-15-28)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,23H,3,10-16H2,1-2H3
InChIKeyDXNRKBNOORTDFL-UHFFFAOYSA-N
XLogP1.47
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 42830256) is 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone is CN(C)CCNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DXNRKBNOORTDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-26(2)13-10-23-16-21(29)28-12-3-11-27(14-15-28)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,23H,3,10-16H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42830256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).