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

C21H20FNO3 — CID 159482288

IUPAC2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)OC[C@H]12
InChIInChI=1S/C21H20FNO3/c1-14-17-12-25-20(11-19(24)15-7-3-2-4-8-15)23-21(17,13-26-14)16-9-5-6-10-18(16)22/h2-10,14,17H,11-13H2,1H3/t14-,17-,21-/m1/s1
InChIKeyYGSMCUKQVFLNOS-SOIKWTOOSA-N
MW353.39 g/mol
LogP3.76
Rot. Bonds4

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

2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (PubChem CID 159482288) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
PubChem CID159482288
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)OC[C@H]12
InChIInChI=1S/C21H20FNO3/c1-14-17-12-25-20(11-19(24)15-7-3-2-4-8-15)23-21(17,13-26-14)16-9-5-6-10-18(16)22/h2-10,14,17H,11-13H2,1H3/t14-,17-,21-/m1/s1
InChIKeyYGSMCUKQVFLNOS-SOIKWTOOSA-N
XLogP3.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-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,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (CID 159482288) is 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is C[C@H]1OC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)OC[C@H]12.
What is the InChIKey of 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The InChIKey is YGSMCUKQVFLNOS-SOIKWTOOSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-14-17-12-25-20(11-19(24)15-7-3-2-4-8-15)23-21(17,13-26-14)16-9-5-6-10-18(16)22/h2-10,14,17H,11-13H2,1H3/t14-,17-,21-/m1/s1.
What are the key properties of 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone has a molecular weight of 353.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 159482288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).