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

C20H19ClF4N2O — CID 66558531

IUPAC(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19ClF4N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1
InChIKeyONMASMICCYYRQH-LJQANCHMSA-N
MW414.83 g/mol
LogP5.30
Rot. Bonds2

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

(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558531) has the molecular formula C20H19ClF4N2O and a molecular weight of 414.83 g/mol. Its IUPAC name is (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558531
Molecular FormulaC20H19ClF4N2O
Molecular Weight414.83 g/mol
Exact Mass414.11
IUPAC Name(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19ClF4N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1
InChIKeyONMASMICCYYRQH-LJQANCHMSA-N
XLogP5.30
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.83
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine 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 (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558531) is (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(Cl)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is ONMASMICCYYRQH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19ClF4N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1.
What are the key properties of (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 414.83 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-(3-chloro-5-fluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).