(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride

C16H25ClF2N2O2 — CID 171327478

IUPAC(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C16H24F2N2O2.ClH/c17-16(18)5-3-13(4-6-16)20-8-7-15(22-14(20)21)9-11-1-2-12(10-15)19-11;/h11-13,19H,1-10H2;1H/t11-,12+,15?;
InChIKeyCHMYUSJMYYMAGE-OWYYFDEQSA-N
MW350.84 g/mol
LogP3.48
Rot. Bonds1

About (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride

(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (PubChem CID 171327478) has the molecular formula C16H25ClF2N2O2 and a molecular weight of 350.84 g/mol. Its IUPAC name is (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.

Molecular Properties

Compound Name(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
PubChem CID171327478
Molecular FormulaC16H25ClF2N2O2
Molecular Weight350.84 g/mol
Exact Mass350.16
IUPAC Name(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C16H24F2N2O2.ClH/c17-16(18)5-3-13(4-6-16)20-8-7-15(22-14(20)21)9-11-1-2-12(10-15)19-11;/h11-13,19H,1-10H2;1H/t11-,12+,15?;
InChIKeyCHMYUSJMYYMAGE-OWYYFDEQSA-N
XLogP3.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The IUPAC name of (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (CID 171327478) is (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.
What is the SMILES notation for (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The canonical SMILES for (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is Cl.O=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The InChIKey is CHMYUSJMYYMAGE-OWYYFDEQSA-N. The full InChI is InChI=1S/C16H24F2N2O2.ClH/c17-16(18)5-3-13(4-6-16)20-8-7-15(22-14(20)21)9-11-1-2-12(10-15)19-11;/h11-13,19H,1-10H2;1H/t11-,12+,15?;.
What are the key properties of (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride has a molecular weight of 350.84 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is sourced from PubChem (CID 171327478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).