(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane

C31H37FN2O4 — CID 158888527

IUPAC(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane
SMILESC.C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2F)OC1=O
InChIInChI=1S/C30H33FN2O4.CH4/c1-20(21-8-10-22(11-9-21)23-14-16-33(24-12-13-24)27(34)18-23)32-17-15-30(37-28(32)35,19-29(2,3)36)25-6-4-5-7-26(25)31;/h4-11,14,16,18,20,24,36H,12-13,15,17,19H2,1-3H3;1H4/t20-,30-;/m0./s1
InChIKeyJDXSUPAWJYZGEB-NAYUDAFDSA-N
MW520.65 g/mol
LogP6.59
Rot. Bonds7

About (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane

(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane (PubChem CID 158888527) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane
PubChem CID158888527
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Name(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane
SMILESC.C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2F)OC1=O
InChIInChI=1S/C30H33FN2O4.CH4/c1-20(21-8-10-22(11-9-21)23-14-16-33(24-12-13-24)27(34)18-23)32-17-15-30(37-28(32)35,19-29(2,3)36)25-6-4-5-7-26(25)31;/h4-11,14,16,18,20,24,36H,12-13,15,17,19H2,1-3H3;1H4/t20-,30-;/m0./s1
InChIKeyJDXSUPAWJYZGEB-NAYUDAFDSA-N
XLogP6.59
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane with MolForge

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Related Compounds

BI-135585
CID 44476893
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 44512094
(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53361128
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473134
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473136
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 44476890
(S)-3-((R)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53474283
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109381
(S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-((S)-1-(4-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 59635715
(R)-6-(3-hydroxypropyl)-3-((S)-1-(4-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 59635752
3-{(S)-1-[4-(1-Cyclopropylmethyl-6-oxo-1,6-dihydro-pyridazin-3-yl)-phenyl]-ethyl}-(S)-6-(2-hydroxy-2-methyl-propyl)-6-phenyl-[1,3]oxazinan-2-one
CID 42605500

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane?
The IUPAC name of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane (CID 158888527) is (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane is C.C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2F)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane?
The InChIKey is JDXSUPAWJYZGEB-NAYUDAFDSA-N. The full InChI is InChI=1S/C30H33FN2O4.CH4/c1-20(21-8-10-22(11-9-21)23-14-16-33(24-12-13-24)27(34)18-23)32-17-15-30(37-28(32)35,19-29(2,3)36)25-6-4-5-7-26(25)31;/h4-11,14,16,18,20,24,36H,12-13,15,17,19H2,1-3H3;1H4/t20-,30-;/m0./s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane?
(6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane has a molecular weight of 520.65 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one;methane is sourced from PubChem (CID 158888527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).