2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone

C20H17FINO3 — CID 158356410

IUPAC2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=NC2(c3cc(I)ccc3F)COCC2CO1)c1ccccc1
InChIInChI=1S/C20H17FINO3/c21-17-7-6-15(22)8-16(17)20-12-25-10-14(20)11-26-19(23-20)9-18(24)13-4-2-1-3-5-13/h1-8,14H,9-12H2
InChIKeyYPLRBQOYBTVCKP-UHFFFAOYSA-N
MW465.26 g/mol
LogP3.97
Rot. Bonds4

About 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone

2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (PubChem CID 158356410) has the molecular formula C20H17FINO3 and a molecular weight of 465.26 g/mol. Its IUPAC name is 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
PubChem CID158356410
Molecular FormulaC20H17FINO3
Molecular Weight465.26 g/mol
Exact Mass465.02
IUPAC Name2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=NC2(c3cc(I)ccc3F)COCC2CO1)c1ccccc1
InChIInChI=1S/C20H17FINO3/c21-17-7-6-15(22)8-16(17)20-12-25-10-14(20)11-26-19(23-20)9-18(24)13-4-2-1-3-5-13/h1-8,14H,9-12H2
InChIKeyYPLRBQOYBTVCKP-UHFFFAOYSA-N
XLogP3.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 157313367
2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 157385178

Frequently Asked Questions

What is the IUPAC name of 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone (CID 158356410) is 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is O=C(CC1=NC2(c3cc(I)ccc3F)COCC2CO1)c1ccccc1.
What is the InChIKey of 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
The InChIKey is YPLRBQOYBTVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FINO3/c21-17-7-6-15(22)8-16(17)20-12-25-10-14(20)11-26-19(23-20)9-18(24)13-4-2-1-3-5-13/h1-8,14H,9-12H2.
What are the key properties of 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone?
2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone has a molecular weight of 465.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7a-(2-fluoro-5-iodophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 158356410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).