(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one

C24H24FNO3S — CID 59532367

IUPAC(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)F)N3CC[C@](OC3=O)(CCO)C4=CC=CS4
InChIInChI=1S/C24H24FNO3S/c1-17(18-4-6-19(7-5-18)20-8-10-21(25)11-9-20)26-14-12-24(13-15-27,29-23(26)28)22-3-2-16-30-22/h2-11,16-17,27H,12-15H2,1H3/t17-,24-/m0/s1
InChIKeyPDIARYFKTRBTNB-XDHUDOTRSA-N
MW425.50 g/mol
LogP4.60
Rot. Bonds6

About (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one

(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one (PubChem CID 59532367) has the molecular formula C24H24FNO3S and a molecular weight of 425.50 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one
PubChem CID59532367
Molecular FormulaC24H24FNO3S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)F)N3CC[C@](OC3=O)(CCO)C4=CC=CS4
InChIInChI=1S/C24H24FNO3S/c1-17(18-4-6-19(7-5-18)20-8-10-21(25)11-9-20)26-14-12-24(13-15-27,29-23(26)28)22-3-2-16-30-22/h2-11,16-17,27H,12-15H2,1H3/t17-,24-/m0/s1
InChIKeyPDIARYFKTRBTNB-XDHUDOTRSA-N
XLogP4.60
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity577

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one?
The IUPAC name of (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one (CID 59532367) is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one?
The canonical SMILES for (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one is C[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)F)N3CC[C@](OC3=O)(CCO)C4=CC=CS4.
What is the InChIKey of (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one?
The InChIKey is PDIARYFKTRBTNB-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-17(18-4-6-19(7-5-18)20-8-10-21(25)11-9-20)26-14-12-24(13-15-27,29-23(26)28)22-3-2-16-30-22/h2-11,16-17,27H,12-15H2,1H3/t17-,24-/m0/s1.
What are the key properties of (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one?
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one has a molecular weight of 425.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one is sourced from PubChem (CID 59532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).