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

C20H18FNO2 — CID 135009251

IUPAC(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1CN(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H18FNO2/c1-15-14-22(18(23)13-12-16-8-4-2-5-9-16)24-20(19(15)21)17-10-6-3-7-11-17/h2-13,19-20H,1,14H2/b13-12+/t19-,20+/m1/s1
InChIKeyFPADIWMNZKKMKQ-PVAZVXKLSA-N
MW323.37 g/mol
LogP4.11
Rot. Bonds3

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

(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 135009251) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID135009251
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
SMILESC=C1CN(C(=O)/C=C/c2ccccc2)O[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H18FNO2/c1-15-14-22(18(23)13-12-16-8-4-2-5-9-16)24-20(19(15)21)17-10-6-3-7-11-17/h2-13,19-20H,1,14H2/b13-12+/t19-,20+/m1/s1
InChIKeyFPADIWMNZKKMKQ-PVAZVXKLSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.11
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-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one (CID 135009251) is (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(5R,6S)-5-fluoro-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@@H]1F.
What is the InChIKey of (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is FPADIWMNZKKMKQ-PVAZVXKLSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-15-14-22(18(23)13-12-16-8-4-2-5-9-16)24-20(19(15)21)17-10-6-3-7-11-17/h2-13,19-20H,1,14H2/b13-12+/t19-,20+/m1/s1.
What are the key properties of (E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 323.37 g/mol, XLogP of 4.11, 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-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 135009251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).