4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one

C21H19ClFN3O5S — CID 171823779

IUPAC4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19ClFN3O5S/c22-20-19(24-11-18-13-30-9-10-32(18,28)29)12-25-26(21(20)27)15-3-7-17(8-4-15)31-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-/m1/s1
InChIKeyQGXWTQMSOYYSLS-GOSISDBHSA-N
MW479.92 g/mol
LogP3.04
Rot. Bonds6

About 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one

4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one (PubChem CID 171823779) has the molecular formula C21H19ClFN3O5S and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
PubChem CID171823779
Molecular FormulaC21H19ClFN3O5S
Molecular Weight479.92 g/mol
Exact Mass479.07
IUPAC Name4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19ClFN3O5S/c22-20-19(24-11-18-13-30-9-10-32(18,28)29)12-25-26(21(20)27)15-3-7-17(8-4-15)31-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-/m1/s1
InChIKeyQGXWTQMSOYYSLS-GOSISDBHSA-N
XLogP3.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one (CID 171823779) is 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The InChIKey is QGXWTQMSOYYSLS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClFN3O5S/c22-20-19(24-11-18-13-30-9-10-32(18,28)29)12-25-26(21(20)27)15-3-7-17(8-4-15)31-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-/m1/s1.
What are the key properties of 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one has a molecular weight of 479.92 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 171823779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).