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

C16H24F2N2O2 — CID 171327477

IUPAC(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C16H24F2N2O2/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/t11-,12+,15?
InChIKeyVUYCUYWQKSOMIG-ODOQXGPZSA-N
MW314.38 g/mol
LogP3.06
Rot. Bonds1

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

(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (PubChem CID 171327477) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.

Molecular Properties

Compound Name(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
PubChem CID171327477
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C16H24F2N2O2/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/t11-,12+,15?
InChIKeyVUYCUYWQKSOMIG-ODOQXGPZSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5'-(4,4-Difluorocyclohexyl)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-[1,5]oxazinan]-6'-one hydrochloride
CID 168058128
3-(4,4-Difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058129
3-(2,2-Difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058135
5'-(2,2,2-Trifluoroethyl)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-[1,5]oxazinan]-6'-one hydrochloride
CID 168058136
3-(2,2,2-Trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058137
(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327207
(1'R,5'S)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327209
(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
CID 171327210
(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327456
(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
tert-butyl (1S,3S)-2'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,6'-[1,3]oxazinane]-8-carboxylate
CID 121207246
8-Azaspiro[bicyclo[3.2.1]octane-3,6'-[1,3]oxazinan]-2'-one
CID 121207247

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The IUPAC name of (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (CID 171327477) is (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.
What is the SMILES notation for (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The canonical SMILES for (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is O=C1OC2(CCN1C1CCC(F)(F)CC1)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The InChIKey is VUYCUYWQKSOMIG-ODOQXGPZSA-N. The full InChI is InChI=1S/C16H24F2N2O2/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/t11-,12+,15?.
What are the key properties of (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one has a molecular weight of 314.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is sourced from PubChem (CID 171327477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).