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

C22H19ClF4N2O — CID 66558703

IUPAC(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-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)c(F)cc2F)C1(F)F
InChIInChI=1S/C22H19ClF4N2O/c1-20(2)22(26,27)21(3,29-19(28)12-30-20)16-10-14(17(24)11-18(16)25)8-7-13-5-4-6-15(23)9-13/h4-6,9-11H,12H2,1-3H3,(H2,28,29)/t21-/m1/s1
InChIKeyQALXMJUWVOFZOH-OAQYLSRUSA-N
MW438.85 g/mol
LogP5.03
Rot. Bonds1

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

(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558703) has the molecular formula C22H19ClF4N2O and a molecular weight of 438.85 g/mol. Its IUPAC name is (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558703
Molecular FormulaC22H19ClF4N2O
Molecular Weight438.85 g/mol
Exact Mass438.11
IUPAC Name(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-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)c(F)cc2F)C1(F)F
InChIInChI=1S/C22H19ClF4N2O/c1-20(2)22(26,27)21(3,29-19(28)12-30-20)16-10-14(17(24)11-18(16)25)8-7-13-5-4-6-15(23)9-13/h4-6,9-11H,12H2,1-3H3,(H2,28,29)/t21-/m1/s1
InChIKeyQALXMJUWVOFZOH-OAQYLSRUSA-N
XLogP5.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.85
LogP ≤ 55.03
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]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine with MolForge

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Launch Full Analysis

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]-4-fluorobenzonitrile
CID 66558355
3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile
CID 66558444
(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)-5-[5-[2-(3-chlorophenyl)ethynyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558617
(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]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558703) is (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-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]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-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)c(F)cc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is QALXMJUWVOFZOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClF4N2O/c1-20(2)22(26,27)21(3,29-19(28)12-30-20)16-10-14(17(24)11-18(16)25)8-7-13-5-4-6-15(23)9-13/h4-6,9-11H,12H2,1-3H3,(H2,28,29)/t21-/m1/s1.
What are the key properties of (5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-[2-(3-chlorophenyl)ethynyl]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 438.85 g/mol, XLogP of 5.03, 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]-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).