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

C24H28FNO3 — CID 58109365

IUPAC(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-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(C(C)(C)O)cc2)C(=O)O1
InChIInChI=1S/C24H28FNO3/c1-5-14-24(20-10-12-21(25)13-11-20)15-16-26(22(27)29-24)17(2)18-6-8-19(9-7-18)23(3,4)28/h5-13,17,28H,1,14-16H2,2-4H3/t17-,24+/m0/s1
InChIKeyCBWAQQQRMIFFKK-BXKMTCNYSA-N
MW397.49 g/mol
LogP5.43
Rot. Bonds6

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

(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109365) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-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-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109365
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-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(C(C)(C)O)cc2)C(=O)O1
InChIInChI=1S/C24H28FNO3/c1-5-14-24(20-10-12-21(25)13-11-20)15-16-26(22(27)29-24)17(2)18-6-8-19(9-7-18)23(3,4)28/h5-13,17,28H,1,14-16H2,2-4H3/t17-,24+/m0/s1
InChIKeyCBWAQQQRMIFFKK-BXKMTCNYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
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)-3-[(1S)-1-[4-(2-hydroxypropan-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-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109365) is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-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-(2-hydroxypropan-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-(2-hydroxypropan-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(C(C)(C)O)cc2)C(=O)O1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is CBWAQQQRMIFFKK-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-5-14-24(20-10-12-21(25)13-11-20)15-16-26(22(27)29-24)17(2)18-6-8-19(9-7-18)23(3,4)28/h5-13,17,28H,1,14-16H2,2-4H3/t17-,24+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 397.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).