2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

C18H20F4N4O — CID 72922357

IUPAC2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(Cc3cccc(F)c3C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C18H20F4N4O/c1-24-6-3-7-25(9-8-24)14-10-16(27)26(23-11-14)12-13-4-2-5-15(19)17(13)18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3
InChIKeyBOIQYGGSQSXAHE-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.59
Rot. Bonds3

About 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (PubChem CID 72922357) has the molecular formula C18H20F4N4O and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
PubChem CID72922357
Molecular FormulaC18H20F4N4O
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(Cc3cccc(F)c3C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C18H20F4N4O/c1-24-6-3-7-25(9-8-24)14-10-16(27)26(23-11-14)12-13-4-2-5-15(19)17(13)18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3
InChIKeyBOIQYGGSQSXAHE-UHFFFAOYSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (CID 72922357) is 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is CN1CCCN(c2cnn(Cc3cccc(F)c3C(F)(F)F)c(=O)c2)CC1.
What is the InChIKey of 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The InChIKey is BOIQYGGSQSXAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O/c1-24-6-3-7-25(9-8-24)14-10-16(27)26(23-11-14)12-13-4-2-5-15(19)17(13)18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3.
What are the key properties of 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one has a molecular weight of 384.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is sourced from PubChem (CID 72922357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).