4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

C20H26FN3O4 — CID 10200461

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CC3CC3)n2)cc1F
InChIInChI=1S/C20H26FN3O4/c1-28-19-5-4-15(10-17(19)21)18-11-16(13-23(6-8-25)7-9-26)20(27)24(22-18)12-14-2-3-14/h4-5,10-11,14,25-26H,2-3,6-9,12-13H2,1H3
InChIKeyALPPHGKPDGGPPW-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.25
Rot. Bonds10

About 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (PubChem CID 10200461) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
PubChem CID10200461
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CC3CC3)n2)cc1F
InChIInChI=1S/C20H26FN3O4/c1-28-19-5-4-15(10-17(19)21)18-11-16(13-23(6-8-25)7-9-26)20(27)24(22-18)12-14-2-3-14/h4-5,10-11,14,25-26H,2-3,6-9,12-13H2,1H3
InChIKeyALPPHGKPDGGPPW-UHFFFAOYSA-N
XLogP1.25
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (CID 10200461) is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CC3CC3)n2)cc1F.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The InChIKey is ALPPHGKPDGGPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-28-19-5-4-15(10-17(19)21)18-11-16(13-23(6-8-25)7-9-26)20(27)24(22-18)12-14-2-3-14/h4-5,10-11,14,25-26H,2-3,6-9,12-13H2,1H3.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one has a molecular weight of 391.44 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 10200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).