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

C15H18FNO3 — CID 162010776

IUPAC[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol
SMILESCC1=N[C@](C)(c2ccccc2F)[C@H]2[C@H](CO)OC[C@H]2O1
InChIInChI=1S/C15H18FNO3/c1-9-17-15(2,10-5-3-4-6-11(10)16)14-12(7-18)19-8-13(14)20-9/h3-6,12-14,18H,7-8H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyWWTKYLVFJFJMEO-LJISPDSOSA-N
MW279.31 g/mol
LogP1.87
Rot. Bonds2

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

[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol (PubChem CID 162010776) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol.

Molecular Properties

Compound Name[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol
PubChem CID162010776
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol
SMILESCC1=N[C@](C)(c2ccccc2F)[C@H]2[C@H](CO)OC[C@H]2O1
InChIInChI=1S/C15H18FNO3/c1-9-17-15(2,10-5-3-4-6-11(10)16)14-12(7-18)19-8-13(14)20-9/h3-6,12-14,18H,7-8H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyWWTKYLVFJFJMEO-LJISPDSOSA-N
XLogP1.87
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-(methoxymethyl)oxolan-3-yl]methanol
CID 57827274
[(2S,3R,4S)-4-amino-4-(2-fluorophenyl)-2-(methoxymethyl)oxolan-3-yl]methanol
CID 59621300
[4-Amino-4-(2-fluorophenyl)-2-(methoxymethyl)oxolan-3-yl]methanol
CID 67477691
[(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-2,2-difluoro-1-(2-fluorophenyl)ethyl]oxolan-3-ol
CID 68158283
(3S,4S)-4-[(1R)-1-amino-2,2-difluoro-1-(2-fluorophenyl)ethyl]oxolan-3-ol
CID 68158285
(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-Amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 68173837
[(2S,3R,4S)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 68175015
(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol
CID 70661341

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol?
The IUPAC name of [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol (CID 162010776) is [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol.
What is the SMILES notation for [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol?
The canonical SMILES for [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol is CC1=N[C@](C)(c2ccccc2F)[C@H]2[C@H](CO)OC[C@H]2O1.
What is the InChIKey of [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol?
The InChIKey is WWTKYLVFJFJMEO-LJISPDSOSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-17-15(2,10-5-3-4-6-11(10)16)14-12(7-18)19-8-13(14)20-9/h3-6,12-14,18H,7-8H2,1-2H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol?
[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol has a molecular weight of 279.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol is sourced from PubChem (CID 162010776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).