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

C25H25FN2O2S — CID 58485378

IUPAC(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ncc(C)s3)cc2)C(=O)O1
InChIInChI=1S/C25H25FN2O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(29)30-25)18(3)19-5-7-20(8-6-19)23-27-16-17(2)31-23/h4-12,16,18H,1,13-15H2,2-3H3/t18-,25+/m0/s1
InChIKeyMQVPWYUZCKPTOO-AVRWGWEMSA-N
MW436.55 g/mol
LogP6.63
Rot. Bonds6

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

(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58485378) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58485378
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC Name(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ncc(C)s3)cc2)C(=O)O1
InChIInChI=1S/C25H25FN2O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(29)30-25)18(3)19-5-7-20(8-6-19)23-27-16-17(2)31-23/h4-12,16,18H,1,13-15H2,2-3H3/t18-,25+/m0/s1
InChIKeyMQVPWYUZCKPTOO-AVRWGWEMSA-N
XLogP6.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58485378) is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ncc(C)s3)cc2)C(=O)O1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is MQVPWYUZCKPTOO-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(29)30-25)18(3)19-5-7-20(8-6-19)23-27-16-17(2)31-23/h4-12,16,18H,1,13-15H2,2-3H3/t18-,25+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 436.55 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58485378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).