(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C15H16F3NO4 — CID 70069923

IUPAC(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESO=C1OC[C@H]2CCc3cc(OCCC(O)C(F)(F)F)ccc3N12
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)13(20)5-6-22-11-3-4-12-9(7-11)1-2-10-8-23-14(21)19(10)12/h3-4,7,10,13,20H,1-2,5-6,8H2/t10-,13?/m1/s1
InChIKeyBYFCXYGRUBUGDN-VUUHIHSGSA-N
MW331.29 g/mol
LogP2.65
Rot. Bonds4

About (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 70069923) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID70069923
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESO=C1OC[C@H]2CCc3cc(OCCC(O)C(F)(F)F)ccc3N12
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)13(20)5-6-22-11-3-4-12-9(7-11)1-2-10-8-23-14(21)19(10)12/h3-4,7,10,13,20H,1-2,5-6,8H2/t10-,13?/m1/s1
InChIKeyBYFCXYGRUBUGDN-VUUHIHSGSA-N
XLogP2.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 150923837
3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039857
13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162852444
(6S)-13-methoxy-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529218
(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529206
(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 114091258
(5S)-5-(methoxymethyl)-3-[4-[(3S)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one
CID 18646248
(6S)-9-(cyclopropylmethyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529192
13-methoxy-9-(oxetan-3-yl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162792721
13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793071
(6S)-N-cyclohexyl-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529196
1,1,1-trifluoro-3-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propan-2-ol
CID 107683257

Frequently Asked Questions

What is the IUPAC name of (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 70069923) is (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is O=C1OC[C@H]2CCc3cc(OCCC(O)C(F)(F)F)ccc3N12.
What is the InChIKey of (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is BYFCXYGRUBUGDN-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)13(20)5-6-22-11-3-4-12-9(7-11)1-2-10-8-23-14(21)19(10)12/h3-4,7,10,13,20H,1-2,5-6,8H2/t10-,13?/m1/s1.
What are the key properties of (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 331.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 70069923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).