(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C22H20ClF3N2O — CID 66558617

IUPAC(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(C#Cc3cccc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C22H20ClF3N2O/c1-20(2)22(25,26)21(3,28-19(27)13-29-20)17-12-15(9-10-18(17)24)8-7-14-5-4-6-16(23)11-14/h4-6,9-12H,13H2,1-3H3,(H2,27,28)/t21-/m1/s1
InChIKeyFEDZUAWNVGQIMG-OAQYLSRUSA-N
MW420.86 g/mol
LogP4.90
Rot. Bonds1

About (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558617) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558617
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(C#Cc3cccc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C22H20ClF3N2O/c1-20(2)22(25,26)21(3,28-19(27)13-29-20)17-12-15(9-10-18(17)24)8-7-14-5-4-6-16(23)11-14/h4-6,9-12H,13H2,1-3H3,(H2,27,28)/t21-/m1/s1
InChIKeyFEDZUAWNVGQIMG-OAQYLSRUSA-N
XLogP4.90
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine with MolForge

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Related Compounds

5-[3-(3,5-Dichlorophenyl)-4-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141207
5-[3-(3-Chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141210
(5R)-5-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60143121
3-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]benzonitrile
CID 66558356
(5R)-5-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558530
(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558531
(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558533
(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558616
(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558703
(3R,6R)-3-(5-chloro-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
CID 68110279
5-[5-(3,5-Dichlorophenyl)-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 68153425
5-[3-(5-Chloro-2-fluoro-3-methylphenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 68153448

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558617) is (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(C#Cc3cccc(Cl)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is FEDZUAWNVGQIMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-20(2)22(25,26)21(3,28-19(27)13-29-20)17-12-15(9-10-18(17)24)8-7-14-5-4-6-16(23)11-14/h4-6,9-12H,13H2,1-3H3,(H2,27,28)/t21-/m1/s1.
What are the key properties of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 420.86 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).