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

C22H19F4NO3 — CID 157420886

IUPAC2-[(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
SMILESC[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C22H19F4NO3/c1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23/h2-10,13,19-20H,11-12H2,1H3/t13-,19+,20+,21?/m1/s1
InChIKeyJMQWTHCBKFBMKC-AQSOYHOTSA-N
MW421.39 g/mol
LogP4.69
Rot. Bonds4

About 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

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 (PubChem CID 157420886) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157420886
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name2-[(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
SMILESC[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C22H19F4NO3/c1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23/h2-10,13,19-20H,11-12H2,1H3/t13-,19+,20+,21?/m1/s1
InChIKeyJMQWTHCBKFBMKC-AQSOYHOTSA-N
XLogP4.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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
CID 69936613
CID 69936613
N-[7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]benzamide
CID 69936721
N-[(4S,4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]oxazin-2-yl]benzamide
CID 89779425
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12.
What is the InChIKey of 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?
The InChIKey is JMQWTHCBKFBMKC-AQSOYHOTSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23/h2-10,13,19-20H,11-12H2,1H3/t13-,19+,20+,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157420886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).