(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C17H23FN4O — CID 133110482

IUPAC(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2CC1CNNC1c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O/c18-13-3-1-11(2-4-13)17-12(8-20-21-17)10-22-14-5-6-15(22)9-19-16(23)7-14/h1-4,12,14-15,17,20-21H,5-10H2,(H,19,23)/t12?,14-,15+,17?/m0/s1
InChIKeyQPQGHYKFJCIIMV-WSYIQSFVSA-N
MW318.40 g/mol
LogP0.94
Rot. Bonds3

About (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133110482) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133110482
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2CC1CNNC1c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O/c18-13-3-1-11(2-4-13)17-12(8-20-21-17)10-22-14-5-6-15(22)9-19-16(23)7-14/h1-4,12,14-15,17,20-21H,5-10H2,(H,19,23)/t12?,14-,15+,17?/m0/s1
InChIKeyQPQGHYKFJCIIMV-WSYIQSFVSA-N
XLogP0.94
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133110482) is (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@@H]2CC[C@H](CN1)N2CC1CNNC1c1ccc(F)cc1.
What is the InChIKey of (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is QPQGHYKFJCIIMV-WSYIQSFVSA-N. The full InChI is InChI=1S/C17H23FN4O/c18-13-3-1-11(2-4-13)17-12(8-20-21-17)10-22-14-5-6-15(22)9-19-16(23)7-14/h1-4,12,14-15,17,20-21H,5-10H2,(H,19,23)/t12?,14-,15+,17?/m0/s1.
What are the key properties of (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 318.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133110482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).