(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C22H31FN2O5Si — CID 162451487

IUPAC(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12
InChIInChI=1S/C22H31FN2O5Si/c1-21(2,3)31(4,5)29-9-19-17-8-28-18-7-15(24-10-22(11-24)12-27-13-22)14(23)6-16(18)25(17)20(26)30-19/h6-7,17,19H,8-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyDONRQHPNBJBLEN-HKUYNNGSSA-N
MW450.58 g/mol
LogP3.77
Rot. Bonds4

About (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 162451487) has the molecular formula C22H31FN2O5Si and a molecular weight of 450.58 g/mol. Its IUPAC name is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID162451487
Molecular FormulaC22H31FN2O5Si
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12
InChIInChI=1S/C22H31FN2O5Si/c1-21(2,3)31(4,5)29-9-19-17-8-28-18-7-15(24-10-22(11-24)12-27-13-22)14(23)6-16(18)25(17)20(26)30-19/h6-7,17,19H,8-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyDONRQHPNBJBLEN-HKUYNNGSSA-N
XLogP3.77
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 162451487) is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12.
What is the InChIKey of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is DONRQHPNBJBLEN-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H31FN2O5Si/c1-21(2,3)31(4,5)29-9-19-17-8-28-18-7-15(24-10-22(11-24)12-27-13-22)14(23)6-16(18)25(17)20(26)30-19/h6-7,17,19H,8-13H2,1-5H3/t17-,19-/m0/s1.
What are the key properties of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 450.58 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 162451487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).