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

C19H20F3N3OS — CID 88898017

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C19H20F3N3OS/c1-17(2)19(21,22)18(3,25-16(27)11-26-17)14-9-12(6-7-15(14)20)24-13-5-4-8-23-10-13/h4-10,24H,11H2,1-3H3,(H,25,27)/t18-/m1/s1
InChIKeyWXAQOBHHFIDAGP-GOSISDBHSA-N
MW395.45 g/mol
LogP4.54
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898017) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID88898017
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F
InChIInChI=1S/C19H20F3N3OS/c1-17(2)19(21,22)18(3,25-16(27)11-26-17)14-9-12(6-7-15(14)20)24-13-5-4-8-23-10-13/h4-10,24H,11H2,1-3H3,(H,25,27)/t18-/m1/s1
InChIKeyWXAQOBHHFIDAGP-GOSISDBHSA-N
XLogP4.54
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.54
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 (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898017) is (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)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-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is WXAQOBHHFIDAGP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-17(2)19(21,22)18(3,25-16(27)11-26-17)14-9-12(6-7-15(14)20)24-13-5-4-8-23-10-13/h4-10,24H,11H2,1-3H3,(H,25,27)/t18-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 395.45 g/mol, XLogP of 4.54, 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-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).