1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C19H20FN3O4S — CID 175945568

IUPAC1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2
InChIInChI=1S/C19H20FN3O4S/c1-13(24)23-15-4-5-16(23)12-22(11-15)28(25,26)18-8-9-19(21-10-18)27-17-6-2-14(20)3-7-17/h2-3,6-10,15-16H,4-5,11-12H2,1H3/t15-,16+
InChIKeyICCSJJIFKHSTCO-IYBDPMFKSA-N
MW405.45 g/mol
LogP2.40
Rot. Bonds4

About 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 175945568) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID175945568
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2
InChIInChI=1S/C19H20FN3O4S/c1-13(24)23-15-4-5-16(23)12-22(11-15)28(25,26)18-8-9-19(21-10-18)27-17-6-2-14(20)3-7-17/h2-3,6-10,15-16H,4-5,11-12H2,1H3/t15-,16+
InChIKeyICCSJJIFKHSTCO-IYBDPMFKSA-N
XLogP2.40
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 175945568) is 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is ICCSJJIFKHSTCO-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-13(24)23-15-4-5-16(23)12-22(11-15)28(25,26)18-8-9-19(21-10-18)27-17-6-2-14(20)3-7-17/h2-3,6-10,15-16H,4-5,11-12H2,1H3/t15-,16+.
What are the key properties of 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 405.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 175945568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).