(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one

C21H20FNO2 — CID 135009751

IUPAC(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1CN(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C21H20FNO2/c1-16-15-23(19(24)14-13-17-9-5-3-6-10-17)25-20(21(16,2)22)18-11-7-4-8-12-18/h3-14,20H,1,15H2,2H3/b14-13+/t20-,21+/m0/s1
InChIKeyMWHFHYZYIANZPO-YIXGJFGDSA-N
MW337.39 g/mol
LogP4.50
Rot. Bonds3

About (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 135009751) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID135009751
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1CN(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C21H20FNO2/c1-16-15-23(19(24)14-13-17-9-5-3-6-10-17)25-20(21(16,2)22)18-11-7-4-8-12-18/h3-14,20H,1,15H2,2H3/b14-13+/t20-,21+/m0/s1
InChIKeyMWHFHYZYIANZPO-YIXGJFGDSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Beloxamide
CID 27155
N-[(2-fluorophenyl)methoxy]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 23324743
Tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009249
(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
CID 135009251
tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009703
benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009705
(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
CID 135009707
tert-butyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009708
tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009709
benzyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009750
tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009752
benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009753

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (CID 135009751) is (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one is C=C1CN(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F.
What is the InChIKey of (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is MWHFHYZYIANZPO-YIXGJFGDSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-16-15-23(19(24)14-13-17-9-5-3-6-10-17)25-20(21(16,2)22)18-11-7-4-8-12-18/h3-14,20H,1,15H2,2H3/b14-13+/t20-,21+/m0/s1.
What are the key properties of (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 337.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 135009751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).