(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H24FNO2S — CID 99853403

IUPAC(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCSC1(CN[C@H]2CCCOc3cc(F)ccc32)CCOCC1
InChIInChI=1S/C17H24FNO2S/c1-22-17(6-9-20-10-7-17)12-19-15-3-2-8-21-16-11-13(18)4-5-14(15)16/h4-5,11,15,19H,2-3,6-10,12H2,1H3/t15-/m0/s1
InChIKeyUDWOOAJEUJVMNQ-HNNXBMFYSA-N
MW325.45 g/mol
LogP3.54
Rot. Bonds4

About (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 99853403) has the molecular formula C17H24FNO2S and a molecular weight of 325.45 g/mol. Its IUPAC name is (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID99853403
Molecular FormulaC17H24FNO2S
Molecular Weight325.45 g/mol
Exact Mass325.15
IUPAC Name(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCSC1(CN[C@H]2CCCOc3cc(F)ccc32)CCOCC1
InChIInChI=1S/C17H24FNO2S/c1-22-17(6-9-20-10-7-17)12-19-15-3-2-8-21-16-11-13(18)4-5-14(15)16/h4-5,11,15,19H,2-3,6-10,12H2,1H3/t15-/m0/s1
InChIKeyUDWOOAJEUJVMNQ-HNNXBMFYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 99853403) is (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CSC1(CN[C@H]2CCCOc3cc(F)ccc32)CCOCC1.
What is the InChIKey of (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is UDWOOAJEUJVMNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FNO2S/c1-22-17(6-9-20-10-7-17)12-19-15-3-2-8-21-16-11-13(18)4-5-14(15)16/h4-5,11,15,19H,2-3,6-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 325.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 99853403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).