(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C27H28FNO2S — CID 58485299

IUPAC(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3sc(C)cc3C)cc2)C(=O)O1
InChIInChI=1S/C27H28FNO2S/c1-5-14-27(23-10-12-24(28)13-11-23)15-16-29(26(30)31-27)20(4)21-6-8-22(9-7-21)25-18(2)17-19(3)32-25/h5-13,17,20H,1,14-16H2,2-4H3/t20-,27+/m0/s1
InChIKeyBQLJEVBAVPMIIS-CCLHPLFOSA-N
MW449.59 g/mol
LogP7.55
Rot. Bonds6

About (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58485299) has the molecular formula C27H28FNO2S and a molecular weight of 449.59 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58485299
Molecular FormulaC27H28FNO2S
Molecular Weight449.59 g/mol
Exact Mass449.18
IUPAC Name(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3sc(C)cc3C)cc2)C(=O)O1
InChIInChI=1S/C27H28FNO2S/c1-5-14-27(23-10-12-24(28)13-11-23)15-16-29(26(30)31-27)20(4)21-6-8-22(9-7-21)25-18(2)17-19(3)32-25/h5-13,17,20H,1,14-16H2,2-4H3/t20-,27+/m0/s1
InChIKeyBQLJEVBAVPMIIS-CCLHPLFOSA-N
XLogP7.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.55
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)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58485299) is (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3sc(C)cc3C)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is BQLJEVBAVPMIIS-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H28FNO2S/c1-5-14-27(23-10-12-24(28)13-11-23)15-16-29(26(30)31-27)20(4)21-6-8-22(9-7-21)25-18(2)17-19(3)32-25/h5-13,17,20H,1,14-16H2,2-4H3/t20-,27+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 449.59 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58485299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).