4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

C23H30ClFN4O2 — CID 168962905

IUPAC4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H30ClFN4O2/c1-16(18-4-6-19(25)7-5-18)28-10-8-20(9-11-28)29-23(30)22(24)21(14-27-29)26-13-17-3-2-12-31-15-17/h4-7,14,16-17,20,26H,2-3,8-13,15H2,1H3/t16-,17-/m0/s1
InChIKeyLKALEUCJUWLIOP-IRXDYDNUSA-N
MW448.97 g/mol
LogP4.27
Rot. Bonds6

About 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168962905) has the molecular formula C23H30ClFN4O2 and a molecular weight of 448.97 g/mol. Its IUPAC name is 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168962905
Molecular FormulaC23H30ClFN4O2
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC Name4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H30ClFN4O2/c1-16(18-4-6-19(25)7-5-18)28-10-8-20(9-11-28)29-23(30)22(24)21(14-27-29)26-13-17-3-2-12-31-15-17/h4-7,14,16-17,20,26H,2-3,8-13,15H2,1H3/t16-,17-/m0/s1
InChIKeyLKALEUCJUWLIOP-IRXDYDNUSA-N
XLogP4.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168962905) is 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is C[C@@H](c1ccc(F)cc1)N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is LKALEUCJUWLIOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H30ClFN4O2/c1-16(18-4-6-19(25)7-5-18)28-10-8-20(9-11-28)29-23(30)22(24)21(14-27-29)26-13-17-3-2-12-31-15-17/h4-7,14,16-17,20,26H,2-3,8-13,15H2,1H3/t16-,17-/m0/s1.
What are the key properties of 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 448.97 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168962905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).