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

C22H22FNO2 — CID 135009707

IUPAC(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1[C@@H](C)N(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C22H22FNO2/c1-16-17(2)24(20(25)15-14-18-10-6-4-7-11-18)26-21(22(16,3)23)19-12-8-5-9-13-19/h4-15,17,21H,1H2,2-3H3/b15-14+/t17-,21+,22-/m1/s1
InChIKeyZEBZFABDPFXCTD-AJLVJRAFSA-N
MW351.42 g/mol
LogP4.89
Rot. Bonds3

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

(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 135009707) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID135009707
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1[C@@H](C)N(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C22H22FNO2/c1-16-17(2)24(20(25)15-14-18-10-6-4-7-11-18)26-21(22(16,3)23)19-12-8-5-9-13-19/h4-15,17,21H,1H2,2-3H3/b15-14+/t17-,21+,22-/m1/s1
InChIKeyZEBZFABDPFXCTD-AJLVJRAFSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (CID 135009707) is (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one is C=C1[C@@H](C)N(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@]1(C)F.
What is the InChIKey of (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ZEBZFABDPFXCTD-AJLVJRAFSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-16-17(2)24(20(25)15-14-18-10-6-4-7-11-18)26-21(22(16,3)23)19-12-8-5-9-13-19/h4-15,17,21H,1H2,2-3H3/b15-14+/t17-,21+,22-/m1/s1.
What are the key properties of (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 351.42 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 135009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).