(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one

C26H34FNO3 — CID 164603628

IUPAC(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
SMILESCCCC(CCC)COc1cc([C@@H]2CCN([C@@H](C)c3ccccc3)C(=O)O2)ccc1F
InChIInChI=1S/C26H34FNO3/c1-4-9-20(10-5-2)18-30-25-17-22(13-14-23(25)27)24-15-16-28(26(29)31-24)19(3)21-11-7-6-8-12-21/h6-8,11-14,17,19-20,24H,4-5,9-10,15-16,18H2,1-3H3/t19-,24-/m0/s1
InChIKeyZUEDTAKJYOGOKF-CYFREDJKSA-N
MW427.56 g/mol
LogP7.07
Rot. Bonds10

About (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one

(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one (PubChem CID 164603628) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
PubChem CID164603628
Molecular FormulaC26H34FNO3
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
SMILESCCCC(CCC)COc1cc([C@@H]2CCN([C@@H](C)c3ccccc3)C(=O)O2)ccc1F
InChIInChI=1S/C26H34FNO3/c1-4-9-20(10-5-2)18-30-25-17-22(13-14-23(25)27)24-15-16-28(26(29)31-24)19(3)21-11-7-6-8-12-21/h6-8,11-14,17,19-20,24H,4-5,9-10,15-16,18H2,1-3H3/t19-,24-/m0/s1
InChIKeyZUEDTAKJYOGOKF-CYFREDJKSA-N
XLogP7.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one (CID 164603628) is (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one is CCCC(CCC)COc1cc([C@@H]2CCN([C@@H](C)c3ccccc3)C(=O)O2)ccc1F.
What is the InChIKey of (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one?
The InChIKey is ZUEDTAKJYOGOKF-CYFREDJKSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-4-9-20(10-5-2)18-30-25-17-22(13-14-23(25)27)24-15-16-28(26(29)31-24)19(3)21-11-7-6-8-12-21/h6-8,11-14,17,19-20,24H,4-5,9-10,15-16,18H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one?
(6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one has a molecular weight of 427.56 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-fluoro-3-(2-propylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 164603628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).