2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one

C22H24ClN3O3 — CID 7401988

IUPAC2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc3c(c2)OCCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O3/c23-20-17(25-16-1-2-18-19(8-16)29-4-3-28-18)12-24-26(21(20)27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-2,8,12-15,25H,3-7,9-11H2
InChIKeyPPFVOIHQUJJEKE-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.34
Rot. Bonds3

About 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one (PubChem CID 7401988) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one
PubChem CID7401988
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc3c(c2)OCCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O3/c23-20-17(25-16-1-2-18-19(8-16)29-4-3-28-18)12-24-26(21(20)27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-2,8,12-15,25H,3-7,9-11H2
InChIKeyPPFVOIHQUJJEKE-UHFFFAOYSA-N
XLogP4.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one (CID 7401988) is 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one is O=c1c(Cl)c(Nc2ccc3c(c2)OCCO3)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one?
The InChIKey is PPFVOIHQUJJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-20-17(25-16-1-2-18-19(8-16)29-4-3-28-18)12-24-26(21(20)27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-2,8,12-15,25H,3-7,9-11H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one has a molecular weight of 413.91 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-one is sourced from PubChem (CID 7401988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).