(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C16H23FN2O4S — CID 135119566

IUPAC(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)CCOc1ccc(F)cc1)C2
InChIInChI=1S/C16H23FN2O4S/c1-18-8-13-9-19(10-15(18)12-22-11-13)24(20,21)7-6-23-16-4-2-14(17)3-5-16/h2-5,13,15H,6-12H2,1H3/t13-,15+/m1/s1
InChIKeyQCTWUVWTAAGJKH-HIFRSBDPSA-N
MW358.44 g/mol
LogP0.80
Rot. Bonds5

About (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135119566) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135119566
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)CCOc1ccc(F)cc1)C2
InChIInChI=1S/C16H23FN2O4S/c1-18-8-13-9-19(10-15(18)12-22-11-13)24(20,21)7-6-23-16-4-2-14(17)3-5-16/h2-5,13,15H,6-12H2,1H3/t13-,15+/m1/s1
InChIKeyQCTWUVWTAAGJKH-HIFRSBDPSA-N
XLogP0.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenoxy)ethylsulfonyl]piperidin-3-amine
CID 122560429
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
CID 66394213
(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133121376
1-(4-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethylsulfonyl]piperazine
CID 90518310
9-[3-(4-fluorophenoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 18918124
1-benzyl-4-[2-(4-fluorophenoxy)ethylsulfonyl]piperazine
CID 110299928
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
3-[1-(2-phenoxyethylsulfonyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121159649
2-[1-[2-(4-fluorophenoxy)ethylsulfonyl]piperidin-4-yl]-4,5-dimethyl-1,3-thiazole
CID 110308261
2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine
CID 110617346
2-(4-fluorophenoxy)-N-(2-piperidin-1-ylsulfonylethyl)ethanesulfonamide
CID 110306666
4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
CID 157019997

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135119566) is (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)CCOc1ccc(F)cc1)C2.
What is the InChIKey of (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is QCTWUVWTAAGJKH-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-18-8-13-9-19(10-15(18)12-22-11-13)24(20,21)7-6-23-16-4-2-14(17)3-5-16/h2-5,13,15H,6-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 358.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135119566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).