2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone

C21H19F2NO3 — CID 162048450

IUPAC2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC(CF)[C@H]2CO1)c1ccccc1
InChIInChI=1S/C21H19F2NO3/c22-11-19-16-12-26-20(10-18(25)14-6-2-1-3-7-14)24-21(16,13-27-19)15-8-4-5-9-17(15)23/h1-9,16,19H,10-13H2/t16-,19?,21-/m1/s1
InChIKeyVJCUAEKZQSEZLG-SVAIFQIPSA-N
MW371.38 g/mol
LogP3.71
Rot. Bonds5

About 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone

2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (PubChem CID 162048450) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
PubChem CID162048450
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC(CF)[C@H]2CO1)c1ccccc1
InChIInChI=1S/C21H19F2NO3/c22-11-19-16-12-26-20(10-18(25)14-6-2-1-3-7-14)24-21(16,13-27-19)15-8-4-5-9-17(15)23/h1-9,16,19H,10-13H2/t16-,19?,21-/m1/s1
InChIKeyVJCUAEKZQSEZLG-SVAIFQIPSA-N
XLogP3.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

2-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621313
2-[(4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621337
2-[(4aS,5S,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621351
2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 148453585
2-[(4aS,5S)-7a-(2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 148453586
2-[(4aS,5S,7aS)-7a-(2,4-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 149289057
[4-(4-fluorophenyl)-2,4-dimethyl-5H-1,3-oxazol-5-yl]-phenylmethanone
CID 155666053
2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
CID 157420886
2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 158508708
[(4S,5R)-4-(4-fluorophenyl)-2,4-dimethyl-5H-1,3-oxazol-5-yl]-phenylmethanone
CID 175764263
2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 157242068
2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 157313367

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (CID 162048450) is 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is O=C(CC1=N[C@@]2(c3ccccc3F)COC(CF)[C@H]2CO1)c1ccccc1.
What is the InChIKey of 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The InChIKey is VJCUAEKZQSEZLG-SVAIFQIPSA-N. The full InChI is InChI=1S/C21H19F2NO3/c22-11-19-16-12-26-20(10-18(25)14-6-2-1-3-7-14)24-21(16,13-27-19)15-8-4-5-9-17(15)23/h1-9,16,19H,10-13H2/t16-,19?,21-/m1/s1.
What are the key properties of 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone has a molecular weight of 371.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 162048450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).