(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane

C13H17ClFNO3S — CID 66975771

IUPAC(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane
SMILESCS(=O)(=O)C[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-20(17,18)8-10-7-16-4-5-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyIGCKVRDZNOUYOI-ZWNOBZJWSA-N
MW321.80 g/mol
LogP1.80
Rot. Bonds3

About (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane

(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane (PubChem CID 66975771) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane
PubChem CID66975771
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane
SMILESCS(=O)(=O)C[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-20(17,18)8-10-7-16-4-5-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyIGCKVRDZNOUYOI-ZWNOBZJWSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane?
The IUPAC name of (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane (CID 66975771) is (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane is CS(=O)(=O)C[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane?
The InChIKey is IGCKVRDZNOUYOI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-20(17,18)8-10-7-16-4-5-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane?
(6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane has a molecular weight of 321.80 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(3-chloro-4-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepane is sourced from PubChem (CID 66975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).