1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione

C22H27FN2O3 — CID 72874367

IUPAC1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H27FN2O3/c1-15(2)11-12-25-19-8-5-17(22(25)28)13-24(14-19)21(27)10-9-20(26)16-3-6-18(23)7-4-16/h3-4,6-7,11,17,19H,5,8-10,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyWPMNPTBLIUOXQH-PKOBYXMFSA-N
MW386.47 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione (PubChem CID 72874367) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
PubChem CID72874367
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H27FN2O3/c1-15(2)11-12-25-19-8-5-17(22(25)28)13-24(14-19)21(27)10-9-20(26)16-3-6-18(23)7-4-16/h3-4,6-7,11,17,19H,5,8-10,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyWPMNPTBLIUOXQH-PKOBYXMFSA-N
XLogP3.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129399
(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129653
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 120655919
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 156605837
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 125163683
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione (CID 72874367) is 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione?
The InChIKey is WPMNPTBLIUOXQH-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-15(2)11-12-25-19-8-5-17(22(25)28)13-24(14-19)21(27)10-9-20(26)16-3-6-18(23)7-4-16/h3-4,6-7,11,17,19H,5,8-10,12-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione has a molecular weight of 386.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione is sourced from PubChem (CID 72874367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).