1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone

C21H27FN4O2 — CID 133117810

IUPAC1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)NN1
InChIInChI=1S/C21H27FN4O2/c1-12(27)17-10-18(24-23-17)21(28)26-11-16(13-2-4-15(22)5-3-13)20-19(26)14-6-8-25(20)9-7-14/h2-5,14,16-20,23-24H,6-11H2,1H3/t16-,17?,18?,19+,20+/m1/s1
InChIKeyYOSYIUGVRAMRQI-ZCOZCJCESA-N
MW386.47 g/mol
LogP1.04
Rot. Bonds3

About 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone

1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone (PubChem CID 133117810) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
PubChem CID133117810
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)NN1
InChIInChI=1S/C21H27FN4O2/c1-12(27)17-10-18(24-23-17)21(28)26-11-16(13-2-4-15(22)5-3-13)20-19(26)14-6-8-25(20)9-7-14/h2-5,14,16-20,23-24H,6-11H2,1H3/t16-,17?,18?,19+,20+/m1/s1
InChIKeyYOSYIUGVRAMRQI-ZCOZCJCESA-N
XLogP1.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
N-[3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 72899930
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 56889450
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133139255
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124247
5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72911878
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72926959
(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127933
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 56896820
1-[2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]azepan-2-one
CID 72903568

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone?
The IUPAC name of 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone (CID 133117810) is 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone is CC(=O)C1CC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)NN1.
What is the InChIKey of 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone?
The InChIKey is YOSYIUGVRAMRQI-ZCOZCJCESA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-12(27)17-10-18(24-23-17)21(28)26-11-16(13-2-4-15(22)5-3-13)20-19(26)14-6-8-25(20)9-7-14/h2-5,14,16-20,23-24H,6-11H2,1H3/t16-,17?,18?,19+,20+/m1/s1.
What are the key properties of 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone?
1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone is sourced from PubChem (CID 133117810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).