4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one

C22H21ClFN3O3 — CID 168963281

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H21ClFN3O3/c23-20-19(25-14-22(24)11-4-12-29-15-22)13-26-27(21(20)28)16-7-9-18(10-8-16)30-17-5-2-1-3-6-17/h1-3,5-10,13,25H,4,11-12,14-15H2/t22-/m0/s1
InChIKeyUELXEARHGSUHPV-QFIPXVFZSA-N
MW429.88 g/mol
LogP4.61
Rot. Bonds6

About 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one (PubChem CID 168963281) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one
PubChem CID168963281
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H21ClFN3O3/c23-20-19(25-14-22(24)11-4-12-29-15-22)13-26-27(21(20)28)16-7-9-18(10-8-16)30-17-5-2-1-3-6-17/h1-3,5-10,13,25H,4,11-12,14-15H2/t22-/m0/s1
InChIKeyUELXEARHGSUHPV-QFIPXVFZSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one (CID 168963281) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one is O=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one?
The InChIKey is UELXEARHGSUHPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-20-19(25-14-22(24)11-4-12-29-15-22)13-26-27(21(20)28)16-7-9-18(10-8-16)30-17-5-2-1-3-6-17/h1-3,5-10,13,25H,4,11-12,14-15H2/t22-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one has a molecular weight of 429.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 168963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).