(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C20H21F4N3O — CID 66547658

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F
InChIInChI=1S/C20H21F4N3O/c1-18(2)20(23,24)19(3,27-17(25)11-28-18)15-10-14(8-9-16(15)22)26-13-6-4-12(21)5-7-13/h4-10,26H,11H2,1-3H3,(H2,25,27)/t19-/m1/s1
InChIKeyCFNQAYSORUWKLN-LJQANCHMSA-N
MW395.40 g/mol
LogP4.72
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547658) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547658
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F
InChIInChI=1S/C20H21F4N3O/c1-18(2)20(23,24)19(3,27-17(25)11-28-18)15-10-14(8-9-16(15)22)26-13-6-4-12(21)5-7-13/h4-10,26H,11H2,1-3H3,(H2,25,27)/t19-/m1/s1
InChIKeyCFNQAYSORUWKLN-LJQANCHMSA-N
XLogP4.72
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547658) is (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is CFNQAYSORUWKLN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21F4N3O/c1-18(2)20(23,24)19(3,27-17(25)11-28-18)15-10-14(8-9-16(15)22)26-13-6-4-12(21)5-7-13/h4-10,26H,11H2,1-3H3,(H2,25,27)/t19-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 395.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).