6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

C19H19F4N3OS — CID 88898051

IUPAC6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H19F4N3OS/c1-17(2)19(22,23)18(3,26-16(28)10-27-17)14-7-12(4-5-15(14)21)25-13-6-11(20)8-24-9-13/h4-9,25H,10H2,1-3H3,(H,26,28)
InChIKeyNICKLLBJVMPBFG-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.68
Rot. Bonds3

About 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898051) has the molecular formula C19H19F4N3OS and a molecular weight of 413.44 g/mol. Its IUPAC name is 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID88898051
Molecular FormulaC19H19F4N3OS
Molecular Weight413.44 g/mol
Exact Mass413.12
IUPAC Name6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H19F4N3OS/c1-17(2)19(22,23)18(3,26-16(28)10-27-17)14-7-12(4-5-15(14)21)25-13-6-11(20)8-24-9-13/h4-9,25H,10H2,1-3H3,(H,26,28)
InChIKeyNICKLLBJVMPBFG-UHFFFAOYSA-N
XLogP4.68
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898051) is 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)NC(C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F.
What is the InChIKey of 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is NICKLLBJVMPBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3OS/c1-17(2)19(22,23)18(3,26-16(28)10-27-17)14-7-12(4-5-15(14)21)25-13-6-11(20)8-24-9-13/h4-9,25H,10H2,1-3H3,(H,26,28).
What are the key properties of 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 413.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-[2-fluoro-5-[(5-fluoro-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).