N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

C15H18FNO3S — CID 80714876

IUPACN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=S1(=O)CCC(NC2CC3CCC2O3)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO3S/c16-9-1-4-15-11(7-9)12(5-6-21(15,18)19)17-13-8-10-2-3-14(13)20-10/h1,4,7,10,12-14,17H,2-3,5-6,8H2
InChIKeyDBLZKXWMFQFTNW-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.95
Rot. Bonds2

About N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80714876) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80714876
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=S1(=O)CCC(NC2CC3CCC2O3)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO3S/c16-9-1-4-15-11(7-9)12(5-6-21(15,18)19)17-13-8-10-2-3-14(13)20-10/h1,4,7,10,12-14,17H,2-3,5-6,8H2
InChIKeyDBLZKXWMFQFTNW-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80714876) is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is O=S1(=O)CCC(NC2CC3CCC2O3)c2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is DBLZKXWMFQFTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-9-1-4-15-11(7-9)12(5-6-21(15,18)19)17-13-8-10-2-3-14(13)20-10/h1,4,7,10,12-14,17H,2-3,5-6,8H2.
What are the key properties of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 311.38 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80714876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).