(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C28H29FN2O3 — CID 58109396

IUPAC(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC4(O)CC4)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C28H29FN2O3/c1-19-17-23(11-15-30-19)22-5-3-21(4-6-22)20(2)31-16-14-28(34-26(31)32,18-27(33)12-13-27)24-7-9-25(29)10-8-24/h3-11,15,17,20,33H,12-14,16,18H2,1-2H3/t20-,28-/m0/s1
InChIKeyZJTXBLCHOUFBGO-MMTVBGGISA-N
MW460.55 g/mol
LogP5.91
Rot. Bonds6

About (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109396) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109396
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC4(O)CC4)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C28H29FN2O3/c1-19-17-23(11-15-30-19)22-5-3-21(4-6-22)20(2)31-16-14-28(34-26(31)32,18-27(33)12-13-27)24-7-9-25(29)10-8-24/h3-11,15,17,20,33H,12-14,16,18H2,1-2H3/t20-,28-/m0/s1
InChIKeyZJTXBLCHOUFBGO-MMTVBGGISA-N
XLogP5.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one with MolForge

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Related Compounds

(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(6-methoxypyridin-3-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 44625908
(S)-3-((S)-1-(4-(5-fluoropyridin-2-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44625911
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(5-methylpyrazin-2-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109236
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109251
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinonitrile
CID 58109371
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
(6R)-3-[(1S)-1-[4-(5-fluoro-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58485289
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58485355
(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109398
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
(R)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109712
(S)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109729

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109396) is (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC4(O)CC4)(c4ccc(F)cc4)OC3=O)cc2)ccn1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is ZJTXBLCHOUFBGO-MMTVBGGISA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-19-17-23(11-15-30-19)22-5-3-21(4-6-22)20(2)31-16-14-28(34-26(31)32,18-27(33)12-13-27)24-7-9-25(29)10-8-24/h3-11,15,17,20,33H,12-14,16,18H2,1-2H3/t20-,28-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 460.55 g/mol, XLogP of 5.91, 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-[(1-hydroxycyclopropyl)methyl]-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).