(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one

C22H21F4NO3 — CID 66857713

IUPAC(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C22H21F4NO3/c1-3-12-21(17-6-8-18(23)9-7-17)13-14-27(20(28)30-21)15(2)16-4-10-19(11-5-16)29-22(24,25)26/h3-11,15H,1,12-14H2,2H3/t15-,21+/m0/s1
InChIKeyCPLRAYMPDNEKIE-YCRPNKLZSA-N
MW423.41 g/mol
LogP6.10
Rot. Bonds6

About (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one

(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857713) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66857713
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C22H21F4NO3/c1-3-12-21(17-6-8-18(23)9-7-17)13-14-27(20(28)30-21)15(2)16-4-10-19(11-5-16)29-22(24,25)26/h3-11,15H,1,12-14H2,2H3/t15-,21+/m0/s1
InChIKeyCPLRAYMPDNEKIE-YCRPNKLZSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857713) is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is CPLRAYMPDNEKIE-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-3-12-21(17-6-8-18(23)9-7-17)13-14-27(20(28)30-21)15(2)16-4-10-19(11-5-16)29-22(24,25)26/h3-11,15H,1,12-14H2,2H3/t15-,21+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 423.41 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).