(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C21H23ClFNO3 — CID 58109356

IUPAC(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1cccc(Cl)c1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H23ClFNO3/c1-15(16-4-2-5-18(22)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-19(23)9-7-17/h2,4-9,14-15,25H,3,10-13H2,1H3/t15-,21+/m0/s1
InChIKeyLJVCZIYGDZLMJQ-YCRPNKLZSA-N
MW391.87 g/mol
LogP5.05
Rot. Bonds6

About (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 58109356) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID58109356
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1cccc(Cl)c1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H23ClFNO3/c1-15(16-4-2-5-18(22)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-19(23)9-7-17/h2,4-9,14-15,25H,3,10-13H2,1H3/t15-,21+/m0/s1
InChIKeyLJVCZIYGDZLMJQ-YCRPNKLZSA-N
XLogP5.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 58109356) is (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is C[C@@H](c1cccc(Cl)c1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is LJVCZIYGDZLMJQ-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-15(16-4-2-5-18(22)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-19(23)9-7-17/h2,4-9,14-15,25H,3,10-13H2,1H3/t15-,21+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 391.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).