(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine

C21H26F2N2O4 — CID 144598580

IUPAC(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine
SMILESCc1cc(-c2cc(C3OCC(C)(C)CO3)c(N3CCO[C@H](C)C3)c(F)c2F)on1
InChIInChI=1S/C21H26F2N2O4/c1-12-7-16(29-24-12)14-8-15(20-27-10-21(3,4)11-28-20)19(18(23)17(14)22)25-5-6-26-13(2)9-25/h7-8,13,20H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeyIGGGLEWPKVUWDK-CYBMUJFWSA-N
MW408.45 g/mol
LogP4.22
Rot. Bonds3

About (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine

(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine (PubChem CID 144598580) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine
PubChem CID144598580
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine
SMILESCc1cc(-c2cc(C3OCC(C)(C)CO3)c(N3CCO[C@H](C)C3)c(F)c2F)on1
InChIInChI=1S/C21H26F2N2O4/c1-12-7-16(29-24-12)14-8-15(20-27-10-21(3,4)11-28-20)19(18(23)17(14)22)25-5-6-26-13(2)9-25/h7-8,13,20H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeyIGGGLEWPKVUWDK-CYBMUJFWSA-N
XLogP4.22
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine?
The IUPAC name of (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine (CID 144598580) is (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine.
What is the SMILES notation for (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine?
The canonical SMILES for (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine is Cc1cc(-c2cc(C3OCC(C)(C)CO3)c(N3CCO[C@H](C)C3)c(F)c2F)on1.
What is the InChIKey of (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine?
The InChIKey is IGGGLEWPKVUWDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-12-7-16(29-24-12)14-8-15(20-27-10-21(3,4)11-28-20)19(18(23)17(14)22)25-5-6-26-13(2)9-25/h7-8,13,20H,5-6,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine?
(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine has a molecular weight of 408.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine is sourced from PubChem (CID 144598580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).