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

C20H23F3N4O — CID 66547825

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H23F3N4O/c1-12-5-6-14(10-25-12)26-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)28-11-17(24)27-19/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
InChIKeyJRBMREFVXABBQM-LJQANCHMSA-N
MW392.43 g/mol
LogP4.29
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547825) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-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-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547825
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H23F3N4O/c1-12-5-6-14(10-25-12)26-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)28-11-17(24)27-19/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
InChIKeyJRBMREFVXABBQM-LJQANCHMSA-N
XLogP4.29
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.29
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-[(6-methyl-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-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547825) is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-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-[(6-methyl-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-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is Cc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)COC(C)(C)C3(F)F)c2)cn1.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is JRBMREFVXABBQM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-12-5-6-14(10-25-12)26-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)28-11-17(24)27-19/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 392.43 g/mol, XLogP of 4.29, 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-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).