[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone

C22H32F2N4O3 — CID 176759487

IUPAC[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CCC(F)(F)CC3)no2)CN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)C1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-3-7-22(23,24)8-4-15)12-28(13-21)18(29)16-5-6-20(11-25-16)9-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyCRVMCAMYZWOFGZ-OXJNMPFZSA-N
MW438.52 g/mol
LogP3.01
Rot. Bonds4

About [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone

[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 176759487) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID176759487
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CCC(F)(F)CC3)no2)CN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)C1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-3-7-22(23,24)8-4-15)12-28(13-21)18(29)16-5-6-20(11-25-16)9-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyCRVMCAMYZWOFGZ-OXJNMPFZSA-N
XLogP3.01
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (CID 176759487) is [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is CC(C)C1(c2nc(C3CCC(F)(F)CC3)no2)CN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)C1.
What is the InChIKey of [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is CRVMCAMYZWOFGZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-3-7-22(23,24)8-4-15)12-28(13-21)18(29)16-5-6-20(11-25-16)9-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
[3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 438.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 176759487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).