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

C19H21F3N4O — CID 66547827

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C19H21F3N4O/c1-17(2)19(21,22)18(3,26-16(23)11-27-17)14-9-12(6-7-15(14)20)25-13-5-4-8-24-10-13/h4-10,25H,11H2,1-3H3,(H2,23,26)/t18-/m1/s1
InChIKeyXOQWCIWXRUAODU-GOSISDBHSA-N
MW378.40 g/mol
LogP3.98
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547827) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547827
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C19H21F3N4O/c1-17(2)19(21,22)18(3,26-16(23)11-27-17)14-9-12(6-7-15(14)20)25-13-5-4-8-24-10-13/h4-10,25H,11H2,1-3H3,(H2,23,26)/t18-/m1/s1
InChIKeyXOQWCIWXRUAODU-GOSISDBHSA-N
XLogP3.98
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 145971440
CID 145971440
CID 66547317
CID 66547317
CID 66547319
CID 66547319
CID 66547488
CID 66547488
CID 66547489
CID 66547489
CID 66547491
CID 66547491
CID 66547659
CID 66547659
CID 66547660
CID 66547660
CID 66547661
CID 66547661
CID 66547662
CID 66547662
CID 68307545
CID 68307545
CID 135124644
CID 135124644

Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547827) is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)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-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is XOQWCIWXRUAODU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-17(2)19(21,22)18(3,26-16(23)11-27-17)14-9-12(6-7-15(14)20)25-13-5-4-8-24-10-13/h4-10,25H,11H2,1-3H3,(H2,23,26)/t18-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 378.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).