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

C21H19ClFN3O4S — CID 171823757

IUPAC4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCC[S@@]2=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19ClFN3O4S/c22-20-19(24-11-18-13-29-9-10-31(18)28)12-25-26(21(20)27)15-3-7-17(8-4-15)30-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-,31+/m1/s1
InChIKeyZYSZGSHVXQJQIY-OKXSDPAFSA-N
MW463.92 g/mol
LogP3.38
Rot. Bonds6

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

4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (PubChem CID 171823757) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
PubChem CID171823757
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCC[S@@]2=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19ClFN3O4S/c22-20-19(24-11-18-13-29-9-10-31(18)28)12-25-26(21(20)27)15-3-7-17(8-4-15)30-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-,31+/m1/s1
InChIKeyZYSZGSHVXQJQIY-OKXSDPAFSA-N
XLogP3.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (CID 171823757) is 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2COCC[S@@]2=O)cnn1-c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The InChIKey is ZYSZGSHVXQJQIY-OKXSDPAFSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c22-20-19(24-11-18-13-29-9-10-31(18)28)12-25-26(21(20)27)15-3-7-17(8-4-15)30-16-5-1-14(23)2-6-16/h1-8,12,18,24H,9-11,13H2/t18-,31+/m1/s1.
What are the key properties of 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one has a molecular weight of 463.92 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 171823757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).