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

C20H23F3N4O2 — CID 66547662

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCOc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H23F3N4O2/c1-18(2)20(22,23)19(3,27-16(24)11-29-18)14-9-12(5-7-15(14)21)26-13-6-8-17(28-4)25-10-13/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
InChIKeyPOSSNERCWDVBPP-LJQANCHMSA-N
MW408.42 g/mol
LogP3.99
Rot. Bonds4

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547662) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-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-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547662
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCOc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H23F3N4O2/c1-18(2)20(22,23)19(3,27-16(24)11-29-18)14-9-12(5-7-15(14)21)26-13-6-8-17(28-4)25-10-13/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
InChIKeyPOSSNERCWDVBPP-LJQANCHMSA-N
XLogP3.99
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-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-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547662) is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-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-methoxy-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-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is COc1ccc(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-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is POSSNERCWDVBPP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-18(2)20(22,23)19(3,27-16(24)11-29-18)14-9-12(5-7-15(14)21)26-13-6-8-17(28-4)25-10-13/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-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 408.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).