(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one

C25H26FNO3S — CID 58109213

IUPAC(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2cccs2)OC1=O
InChIInChI=1S/C25H26FNO3S/c1-18(19-5-7-20(8-6-19)21-9-11-22(26)12-10-21)27-15-14-25(13-3-16-28,30-24(27)29)23-4-2-17-31-23/h2,4-12,17-18,28H,3,13-16H2,1H3/t18-,25-/m0/s1
InChIKeyKPROUAAIOYAJTP-BVZFJXPGSA-N
MW439.55 g/mol
LogP6.13
Rot. Bonds7

About (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109213) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109213
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2cccs2)OC1=O
InChIInChI=1S/C25H26FNO3S/c1-18(19-5-7-20(8-6-19)21-9-11-22(26)12-10-21)27-15-14-25(13-3-16-28,30-24(27)29)23-4-2-17-31-23/h2,4-12,17-18,28H,3,13-16H2,1H3/t18-,25-/m0/s1
InChIKeyKPROUAAIOYAJTP-BVZFJXPGSA-N
XLogP6.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109213) is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2cccs2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is KPROUAAIOYAJTP-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-18(19-5-7-20(8-6-19)21-9-11-22(26)12-10-21)27-15-14-25(13-3-16-28,30-24(27)29)23-4-2-17-31-23/h2,4-12,17-18,28H,3,13-16H2,1H3/t18-,25-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 439.55 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).