(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C13H17N3O4S — CID 155914093

IUPAC(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCS(=O)(=O)c1ccc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)nc1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)11-2-3-12(14-4-11)16-5-9-7-20-8-10(6-16)15-13(9)17/h2-4,9-10H,5-8H2,1H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyQLADKENLSJZGCM-ZJUUUORDSA-N
MW311.36 g/mol
LogP-0.56
Rot. Bonds2

About (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155914093) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155914093
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCS(=O)(=O)c1ccc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)nc1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)11-2-3-12(14-4-11)16-5-9-7-20-8-10(6-16)15-13(9)17/h2-4,9-10H,5-8H2,1H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyQLADKENLSJZGCM-ZJUUUORDSA-N
XLogP-0.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155914093) is (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CS(=O)(=O)c1ccc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)nc1.
What is the InChIKey of (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is QLADKENLSJZGCM-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-21(18,19)11-2-3-12(14-4-11)16-5-9-7-20-8-10(6-16)15-13(9)17/h2-4,9-10H,5-8H2,1H3,(H,15,17)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 311.36 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155914093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).