1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one

C22H25FN2O4S — CID 53164927

IUPAC1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2
InChIInChI=1S/C22H25FN2O4S/c23-18-9-11-21(12-10-18)30(27,28)25-15-19-13-24(14-20(16-25)29-19)22(26)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,19-20H,4,7-8,13-16H2
InChIKeyGIOYDGLBDTWDFY-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.45
Rot. Bonds6

About 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one

1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one (PubChem CID 53164927) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
PubChem CID53164927
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2
InChIInChI=1S/C22H25FN2O4S/c23-18-9-11-21(12-10-18)30(27,28)25-15-19-13-24(14-20(16-25)29-19)22(26)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,19-20H,4,7-8,13-16H2
InChIKeyGIOYDGLBDTWDFY-UHFFFAOYSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
CID 18767815
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370657
(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 83282947
7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164954

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one (CID 53164927) is 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2.
What is the InChIKey of 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one?
The InChIKey is GIOYDGLBDTWDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c23-18-9-11-21(12-10-18)30(27,28)25-15-19-13-24(14-20(16-25)29-19)22(26)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,19-20H,4,7-8,13-16H2.
What are the key properties of 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one?
1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one has a molecular weight of 432.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 53164927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).