(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane

C16H17N3O2 — CID 171653291

IUPAC(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane
SMILESc1cc(Oc2cccnn2)cc([C@H]2CNCC3(CC3)O2)c1
InChIInChI=1S/C16H17N3O2/c1-3-12(14-10-17-11-16(21-14)6-7-16)9-13(4-1)20-15-5-2-8-18-19-15/h1-5,8-9,14,17H,6-7,10-11H2/t14-/m1/s1
InChIKeyLBOPITBRJNLPKP-CQSZACIVSA-N
MW283.33 g/mol
LogP2.46
Rot. Bonds3

About (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane

(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane (PubChem CID 171653291) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane.

Molecular Properties

Compound Name(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane
PubChem CID171653291
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane
SMILESc1cc(Oc2cccnn2)cc([C@H]2CNCC3(CC3)O2)c1
InChIInChI=1S/C16H17N3O2/c1-3-12(14-10-17-11-16(21-14)6-7-16)9-13(4-1)20-15-5-2-8-18-19-15/h1-5,8-9,14,17H,6-7,10-11H2/t14-/m1/s1
InChIKeyLBOPITBRJNLPKP-CQSZACIVSA-N
XLogP2.46
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane?
The IUPAC name of (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane (CID 171653291) is (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane.
What is the SMILES notation for (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane?
The canonical SMILES for (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane is c1cc(Oc2cccnn2)cc([C@H]2CNCC3(CC3)O2)c1.
What is the InChIKey of (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane?
The InChIKey is LBOPITBRJNLPKP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-12(14-10-17-11-16(21-14)6-7-16)9-13(4-1)20-15-5-2-8-18-19-15/h1-5,8-9,14,17H,6-7,10-11H2/t14-/m1/s1.
What are the key properties of (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane?
(5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane has a molecular weight of 283.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-pyridazin-3-yloxyphenyl)-4-oxa-7-azaspiro[2.5]octane is sourced from PubChem (CID 171653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).