4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one

C23H29ClFN3O3 — CID 168963074

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
SMILESCC(C)[C@@H]1CC[C@H](c2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)O1
InChIInChI=1S/C23H29ClFN3O3/c1-15(2)19-8-9-20(31-19)16-4-6-17(7-5-16)28-22(29)21(24)18(12-27-28)26-13-23(25)10-3-11-30-14-23/h4-7,12,15,19-20,26H,3,8-11,13-14H2,1-2H3/t19-,20+,23-/m0/s1
InChIKeyOVIKFNDSNGTFBX-MZKRTTBSSA-N
MW449.95 g/mol
LogP4.69
Rot. Bonds6

About 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one (PubChem CID 168963074) has the molecular formula C23H29ClFN3O3 and a molecular weight of 449.95 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
PubChem CID168963074
Molecular FormulaC23H29ClFN3O3
Molecular Weight449.95 g/mol
Exact Mass449.19
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
SMILESCC(C)[C@@H]1CC[C@H](c2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)O1
InChIInChI=1S/C23H29ClFN3O3/c1-15(2)19-8-9-20(31-19)16-4-6-17(7-5-16)28-22(29)21(24)18(12-27-28)26-13-23(25)10-3-11-30-14-23/h4-7,12,15,19-20,26H,3,8-11,13-14H2,1-2H3/t19-,20+,23-/m0/s1
InChIKeyOVIKFNDSNGTFBX-MZKRTTBSSA-N
XLogP4.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.69
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-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one (CID 168963074) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one is CC(C)[C@@H]1CC[C@H](c2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)O1.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one?
The InChIKey is OVIKFNDSNGTFBX-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H29ClFN3O3/c1-15(2)19-8-9-20(31-19)16-4-6-17(7-5-16)28-22(29)21(24)18(12-27-28)26-13-23(25)10-3-11-30-14-23/h4-7,12,15,19-20,26H,3,8-11,13-14H2,1-2H3/t19-,20+,23-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one has a molecular weight of 449.95 g/mol, XLogP of 4.69, 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-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one is sourced from PubChem (CID 168963074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).