[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone

C21H30F2N4O3 — CID 176759332

IUPAC[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CN(C(=O)[C@@H]2C[C@@H](O)C3(CCC3)CN2)C1
InChIInChI=1S/C21H30F2N4O3/c1-12(2)20(18-25-16(26-30-18)13-7-21(22,23)8-13)10-27(11-20)17(29)14-6-15(28)19(9-24-14)4-3-5-19/h12-15,24,28H,3-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyRASNGRQTQCXGKP-LSDHHAIUSA-N
MW424.49 g/mol
LogP2.21
Rot. Bonds4

About [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone

[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 176759332) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID176759332
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CN(C(=O)[C@@H]2C[C@@H](O)C3(CCC3)CN2)C1
InChIInChI=1S/C21H30F2N4O3/c1-12(2)20(18-25-16(26-30-18)13-7-21(22,23)8-13)10-27(11-20)17(29)14-6-15(28)19(9-24-14)4-3-5-19/h12-15,24,28H,3-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyRASNGRQTQCXGKP-LSDHHAIUSA-N
XLogP2.21
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone (CID 176759332) is [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone is CC(C)C1(c2nc(C3CC(F)(F)C3)no2)CN(C(=O)[C@@H]2C[C@@H](O)C3(CCC3)CN2)C1.
What is the InChIKey of [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is RASNGRQTQCXGKP-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-12(2)20(18-25-16(26-30-18)13-7-21(22,23)8-13)10-27(11-20)17(29)14-6-15(28)19(9-24-14)4-3-5-19/h12-15,24,28H,3-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone?
[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 424.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 176759332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).