3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole

C21H20Cl2FN5O — CID 147977020

IUPAC3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CC3(CCCN(c4nc(-c5cc(Cl)cc(Cl)c5)no4)C3)C2)cc(F)n1
InChIInChI=1S/C21H20Cl2FN5O/c1-13-5-17(9-18(24)25-13)29-11-21(12-29)3-2-4-28(10-21)20-26-19(27-30-20)14-6-15(22)8-16(23)7-14/h5-9H,2-4,10-12H2,1H3
InChIKeyISMGTVRWDAJGLM-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.99
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole

3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole (PubChem CID 147977020) has the molecular formula C21H20Cl2FN5O and a molecular weight of 448.33 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole
PubChem CID147977020
Molecular FormulaC21H20Cl2FN5O
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CC3(CCCN(c4nc(-c5cc(Cl)cc(Cl)c5)no4)C3)C2)cc(F)n1
InChIInChI=1S/C21H20Cl2FN5O/c1-13-5-17(9-18(24)25-13)29-11-21(12-29)3-2-4-28(10-21)20-26-19(27-30-20)14-6-15(22)8-16(23)7-14/h5-9H,2-4,10-12H2,1H3
InChIKeyISMGTVRWDAJGLM-UHFFFAOYSA-N
XLogP4.99
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole (CID 147977020) is 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole is Cc1cc(N2CC3(CCCN(c4nc(-c5cc(Cl)cc(Cl)c5)no4)C3)C2)cc(F)n1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole?
The InChIKey is ISMGTVRWDAJGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O/c1-13-5-17(9-18(24)25-13)29-11-21(12-29)3-2-4-28(10-21)20-26-19(27-30-20)14-6-15(22)8-16(23)7-14/h5-9H,2-4,10-12H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole?
3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole has a molecular weight of 448.33 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-[2-(2-fluoro-6-methyl-4-pyridinyl)-2,8-diazaspiro[3.5]nonan-8-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 147977020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).