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

C20H21F3N2OS — CID 149142059

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(Cc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C20H21F3N2OS/c1-18(2)20(22,23)19(3,25-17(27)12-26-18)15-10-13(6-7-16(15)21)9-14-5-4-8-24-11-14/h4-8,10-11H,9,12H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyRIAWCFOWAWFNDD-LJQANCHMSA-N
MW394.46 g/mol
LogP4.39
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 149142059) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID149142059
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(Cc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C20H21F3N2OS/c1-18(2)20(22,23)19(3,25-17(27)12-26-18)15-10-13(6-7-16(15)21)9-14-5-4-8-24-11-14/h4-8,10-11H,9,12H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyRIAWCFOWAWFNDD-LJQANCHMSA-N
XLogP4.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
3-[(4-bromo-2,6-difluorophenyl)methyl]pyridine
CID 121269348
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
N-[[2-fluoro-4-(pyridin-3-ylmethyl)phenyl]methyl]ethanamine
CID 113447026
6-(pyridin-3-ylmethyl)-1H-indazole
CID 174925312
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
5-(pyridin-3-ylmethyl)-1H-indazol-3-amine
CID 68672103
3-[(7-fluoro-7-methylcycloocta-1,4-dien-1-yl)methyl]pyridine
CID 123668721
4,5-difluoro-2-(pyridin-3-ylmethyl)aniline
CID 90291449

Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 149142059) is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)N[C@](C)(c2cc(Cc3cccnc3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is RIAWCFOWAWFNDD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-18(2)20(22,23)19(3,25-17(27)12-26-18)15-10-13(6-7-16(15)21)9-14-5-4-8-24-11-14/h4-8,10-11H,9,12H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 394.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 149142059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).