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

C20H22F3N3OS — CID 88898043

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H22F3N3OS/c1-12-5-6-14(10-24-12)25-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)27-11-17(28)26-19/h5-10,25H,11H2,1-4H3,(H,26,28)/t19-/m1/s1
InChIKeyDPGKFWOKUDJNNO-LJQANCHMSA-N
MW409.48 g/mol
LogP4.85
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898043) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID88898043
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H22F3N3OS/c1-12-5-6-14(10-24-12)25-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)27-11-17(28)26-19/h5-10,25H,11H2,1-4H3,(H,26,28)/t19-/m1/s1
InChIKeyDPGKFWOKUDJNNO-LJQANCHMSA-N
XLogP4.85
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898043) is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is Cc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)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-1,4-oxazepane-3-thione?
The InChIKey is DPGKFWOKUDJNNO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-12-5-6-14(10-24-12)25-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)27-11-17(28)26-19/h5-10,25H,11H2,1-4H3,(H,26,28)/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-1,4-oxazepane-3-thione?
(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 409.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).