1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol

C16H20FNO3 — CID 162010779

IUPAC1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol
SMILESCC1=N[C@](C)(c2ccccc2F)[C@@H]2[C@@H](CO[C@H]2C(C)O)O1
InChIInChI=1S/C16H20FNO3/c1-9(19)15-14-13(8-20-15)21-10(2)18-16(14,3)11-6-4-5-7-12(11)17/h4-7,9,13-15,19H,8H2,1-3H3/t9?,13-,14-,15+,16-/m1/s1
InChIKeyIBWBCPLRMJJOLB-ALCKUMLWSA-N
MW293.34 g/mol
LogP2.25
Rot. Bonds2

About 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol

1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol (PubChem CID 162010779) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol.

Molecular Properties

Compound Name1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol
PubChem CID162010779
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol
SMILESCC1=N[C@](C)(c2ccccc2F)[C@@H]2[C@@H](CO[C@H]2C(C)O)O1
InChIInChI=1S/C16H20FNO3/c1-9(19)15-14-13(8-20-15)21-10(2)18-16(14,3)11-6-4-5-7-12(11)17/h4-7,9,13-15,19H,8H2,1-3H3/t9?,13-,14-,15+,16-/m1/s1
InChIKeyIBWBCPLRMJJOLB-ALCKUMLWSA-N
XLogP2.25
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol with MolForge

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Related Compounds

[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol
CID 67478085
rel-(3S,4S)-4-((S)-1-amino-1-(2-fluorophenyl)ethyl)tetrahydrofuran-3-ol
CID 68158183
(3S,4S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]oxolan-3-ol
CID 68158364
(3S,4S)-4-[(1R)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]oxolan-3-ol
CID 68158367
4-[1-Amino-1-(2-fluorophenyl)ethyl]oxolan-3-ol
CID 77456417
[(4aS,7aS)-7a-(2-fluorophenyl)-2-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-5-yl]methanol
CID 143834636
(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
CID 157445950
(2R,3S,4S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-2-methyloxolan-3-ol
CID 159454774
(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol
CID 160585266
2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane
CID 160995933
(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
CID 157405725
(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
CID 157405726

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol?
The IUPAC name of 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol (CID 162010779) is 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol.
What is the SMILES notation for 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol?
The canonical SMILES for 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol is CC1=N[C@](C)(c2ccccc2F)[C@@H]2[C@@H](CO[C@H]2C(C)O)O1.
What is the InChIKey of 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol?
The InChIKey is IBWBCPLRMJJOLB-ALCKUMLWSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-9(19)15-14-13(8-20-15)21-10(2)18-16(14,3)11-6-4-5-7-12(11)17/h4-7,9,13-15,19H,8H2,1-3H3/t9?,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol?
1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol has a molecular weight of 293.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol is sourced from PubChem (CID 162010779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).