(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

C27H29FN2O3 — CID 58109651

IUPAC(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H29FN2O3/c1-19(20-7-9-21(10-8-20)24-6-4-5-16-29-24)30-17-15-27(33-25(30)31,18-26(2,3)32)22-11-13-23(28)14-12-22/h4-14,16,19,32H,15,17-18H2,1-3H3/t19-,27-/m0/s1
InChIKeyBXIMBSFFCFSISW-PPHZAIPVSA-N
MW448.54 g/mol
LogP5.85
Rot. Bonds6

About (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109651) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID58109651
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H29FN2O3/c1-19(20-7-9-21(10-8-20)24-6-4-5-16-29-24)30-17-15-27(33-25(30)31,18-26(2,3)32)22-11-13-23(28)14-12-22/h4-14,16,19,32H,15,17-18H2,1-3H3/t19-,27-/m0/s1
InChIKeyBXIMBSFFCFSISW-PPHZAIPVSA-N
XLogP5.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 58109651) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is BXIMBSFFCFSISW-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-19(20-7-9-21(10-8-20)24-6-4-5-16-29-24)30-17-15-27(33-25(30)31,18-26(2,3)32)22-11-13-23(28)14-12-22/h4-14,16,19,32H,15,17-18H2,1-3H3/t19-,27-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 448.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).