(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol

C15H20FNO2S — CID 99820729

IUPAC(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
SMILESO[C@@]1(CN[C@H]2CCCOc3cc(F)ccc32)CCSC1
InChIInChI=1S/C15H20FNO2S/c16-11-3-4-12-13(2-1-6-19-14(12)8-11)17-9-15(18)5-7-20-10-15/h3-4,8,13,17-18H,1-2,5-7,9-10H2/t13-,15+/m0/s1
InChIKeyGQHNUFXOAVGTHB-DZGCQCFKSA-N
MW297.39 g/mol
LogP2.50
Rot. Bonds3

About (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol

(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol (PubChem CID 99820729) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
PubChem CID99820729
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
SMILESO[C@@]1(CN[C@H]2CCCOc3cc(F)ccc32)CCSC1
InChIInChI=1S/C15H20FNO2S/c16-11-3-4-12-13(2-1-6-19-14(12)8-11)17-9-15(18)5-7-20-10-15/h3-4,8,13,17-18H,1-2,5-7,9-10H2/t13-,15+/m0/s1
InChIKeyGQHNUFXOAVGTHB-DZGCQCFKSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol (CID 99820729) is (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol is O[C@@]1(CN[C@H]2CCCOc3cc(F)ccc32)CCSC1.
What is the InChIKey of (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol?
The InChIKey is GQHNUFXOAVGTHB-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-11-3-4-12-13(2-1-6-19-14(12)8-11)17-9-15(18)5-7-20-10-15/h3-4,8,13,17-18H,1-2,5-7,9-10H2/t13-,15+/m0/s1.
What are the key properties of (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol?
(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol has a molecular weight of 297.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 99820729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).