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

C19H20F4N4O — CID 66547661

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H20F4N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)14-7-12(4-5-15(14)21)26-13-6-11(20)8-25-9-13/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
InChIKeyQDHCAUCHZFEKAE-GOSISDBHSA-N
MW396.39 g/mol
LogP4.12
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547661) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547661
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H20F4N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)14-7-12(4-5-15(14)21)26-13-6-11(20)8-25-9-13/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
InChIKeyQDHCAUCHZFEKAE-GOSISDBHSA-N
XLogP4.12
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547661) is (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]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-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is QDHCAUCHZFEKAE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F4N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)14-7-12(4-5-15(14)21)26-13-6-11(20)8-25-9-13/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 396.39 g/mol, XLogP of 4.12, 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-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).