4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane

C15H26FNOS — CID 103983941

IUPAC4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane
SMILESFC1(C2CCOC3(CCSCC3)C2)CCCNCC1
InChIInChI=1S/C15H26FNOS/c16-15(3-1-7-17-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,17H,1-12H2
InChIKeyDRLYYJAVKQBVQU-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.16
Rot. Bonds1

About 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane

4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane (PubChem CID 103983941) has the molecular formula C15H26FNOS and a molecular weight of 287.44 g/mol. Its IUPAC name is 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane
PubChem CID103983941
Molecular FormulaC15H26FNOS
Molecular Weight287.44 g/mol
Exact Mass287.17
IUPAC Name4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane
SMILESFC1(C2CCOC3(CCSCC3)C2)CCCNCC1
InChIInChI=1S/C15H26FNOS/c16-15(3-1-7-17-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,17H,1-12H2
InChIKeyDRLYYJAVKQBVQU-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane?
The IUPAC name of 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane (CID 103983941) is 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane.
What is the SMILES notation for 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane?
The canonical SMILES for 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane is FC1(C2CCOC3(CCSCC3)C2)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane?
The InChIKey is DRLYYJAVKQBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FNOS/c16-15(3-1-7-17-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,17H,1-12H2.
What are the key properties of 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane?
4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane has a molecular weight of 287.44 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepane is sourced from PubChem (CID 103983941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).