(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H29FN4O2 — CID 133128241

IUPAC(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(CC1CNNC1c1ccc(F)cc1)C2
InChIInChI=1S/C20H29FN4O2/c1-27-9-8-25-18-7-4-15(20(25)26)11-24(13-18)12-16-10-22-23-19(16)14-2-5-17(21)6-3-14/h2-3,5-6,15-16,18-19,22-23H,4,7-13H2,1H3/t15-,16?,18+,19?/m1/s1
InChIKeyKTAZUKSHQFKZFW-ZJZKXORJSA-N
MW376.48 g/mol
LogP1.16
Rot. Bonds6

About (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133128241) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133128241
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(CC1CNNC1c1ccc(F)cc1)C2
InChIInChI=1S/C20H29FN4O2/c1-27-9-8-25-18-7-4-15(20(25)26)11-24(13-18)12-16-10-22-23-19(16)14-2-5-17(21)6-3-14/h2-3,5-6,15-16,18-19,22-23H,4,7-13H2,1H3/t15-,16?,18+,19?/m1/s1
InChIKeyKTAZUKSHQFKZFW-ZJZKXORJSA-N
XLogP1.16
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133128241) is (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(CC1CNNC1c1ccc(F)cc1)C2.
What is the InChIKey of (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KTAZUKSHQFKZFW-ZJZKXORJSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-27-9-8-25-18-7-4-15(20(25)26)11-24(13-18)12-16-10-22-23-19(16)14-2-5-17(21)6-3-14/h2-3,5-6,15-16,18-19,22-23H,4,7-13H2,1H3/t15-,16?,18+,19?/m1/s1.
What are the key properties of (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 376.48 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133128241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).