N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C15H21FN4O4S — CID 155505283

IUPACN-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCOc1nc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncc1F
InChIInChI=1S/C15H21FN4O4S/c1-23-13-11(16)6-17-14(19-13)20-7-10-9(5-18-25(2,21)22)12-3-4-15(10,8-20)24-12/h6,9-10,12,18H,3-5,7-8H2,1-2H3/t9-,10+,12+,15+/m0/s1
InChIKeyWKXLFBVGGAPYNW-PETRGTFGSA-N
MW372.42 g/mol
LogP0.16
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 155505283) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID155505283
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC NameN-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCOc1nc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncc1F
InChIInChI=1S/C15H21FN4O4S/c1-23-13-11(16)6-17-14(19-13)20-7-10-9(5-18-25(2,21)22)12-3-4-15(10,8-20)24-12/h6,9-10,12,18H,3-5,7-8H2,1-2H3/t9-,10+,12+,15+/m0/s1
InChIKeyWKXLFBVGGAPYNW-PETRGTFGSA-N
XLogP0.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 155505283) is N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is COc1nc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncc1F.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is WKXLFBVGGAPYNW-PETRGTFGSA-N. The full InChI is InChI=1S/C15H21FN4O4S/c1-23-13-11(16)6-17-14(19-13)20-7-10-9(5-18-25(2,21)22)12-3-4-15(10,8-20)24-12/h6,9-10,12,18H,3-5,7-8H2,1-2H3/t9-,10+,12+,15+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 372.42 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155505283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).