1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone

C20H23FN4O2 — CID 168912167

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
SMILESO=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIInChI=1S/C20H23FN4O2/c21-15-3-1-14(2-4-15)19-17-7-12-27-13-18(17)25(22-19)20(26)24-11-10-23-8-5-16(24)6-9-23/h1-4,16H,5-13H2
InChIKeyCDUXPGVKEOGWKB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.51
Rot. Bonds1

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone (PubChem CID 168912167) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
PubChem CID168912167
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
SMILESO=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIInChI=1S/C20H23FN4O2/c21-15-3-1-14(2-4-15)19-17-7-12-27-13-18(17)25(22-19)20(26)24-11-10-23-8-5-16(24)6-9-23/h1-4,16H,5-13H2
InChIKeyCDUXPGVKEOGWKB-UHFFFAOYSA-N
XLogP2.51
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone (CID 168912167) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone is O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The InChIKey is CDUXPGVKEOGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c21-15-3-1-14(2-4-15)19-17-7-12-27-13-18(17)25(22-19)20(26)24-11-10-23-8-5-16(24)6-9-23/h1-4,16H,5-13H2.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone has a molecular weight of 370.43 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone is sourced from PubChem (CID 168912167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).