(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

C14H17F3N2OS — CID 58563112

IUPAC(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(N)ccc2F)C1(F)F
InChIInChI=1S/C14H17F3N2OS/c1-12(2)14(16,17)13(3,19-11(21)7-20-12)9-6-8(18)4-5-10(9)15/h4-6H,7,18H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyKDXXBRVOFWODCA-CYBMUJFWSA-N
MW318.36 g/mol
LogP2.98
Rot. Bonds1

About (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 58563112) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID58563112
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(N)ccc2F)C1(F)F
InChIInChI=1S/C14H17F3N2OS/c1-12(2)14(16,17)13(3,19-11(21)7-20-12)9-6-8(18)4-5-10(9)15/h4-6H,7,18H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyKDXXBRVOFWODCA-CYBMUJFWSA-N
XLogP2.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-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)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 58563112) is (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)N[C@](C)(c2cc(N)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is KDXXBRVOFWODCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-12(2)14(16,17)13(3,19-11(21)7-20-12)9-6-8(18)4-5-10(9)15/h4-6H,7,18H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 318.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 58563112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).