(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

C26H28N2O3 — CID 58109704

IUPAC(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C26H28N2O3/c1-20(21-11-13-22(14-12-21)24-10-5-6-17-27-24)28-18-16-26(15-7-19-29,31-25(28)30)23-8-3-2-4-9-23/h2-6,8-14,17,20,29H,7,15-16,18-19H2,1H3/t20-,26+/m0/s1
InChIKeyGQELDQNCFLLRTB-RXFWQSSRSA-N
MW416.52 g/mol
LogP5.32
Rot. Bonds7

About (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109704) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID58109704
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C26H28N2O3/c1-20(21-11-13-22(14-12-21)24-10-5-6-17-27-24)28-18-16-26(15-7-19-29,31-25(28)30)23-8-3-2-4-9-23/h2-6,8-14,17,20,29H,7,15-16,18-19H2,1H3/t20-,26+/m0/s1
InChIKeyGQELDQNCFLLRTB-RXFWQSSRSA-N
XLogP5.32
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 58109704) is (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is GQELDQNCFLLRTB-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-20(21-11-13-22(14-12-21)24-10-5-6-17-27-24)28-18-16-26(15-7-19-29,31-25(28)30)23-8-3-2-4-9-23/h2-6,8-14,17,20,29H,7,15-16,18-19H2,1H3/t20-,26+/m0/s1.
What are the key properties of (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 416.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).