1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide

C21H27FN4O2 — CID 166276121

IUPAC1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C12CCC(CN)(C1)OC2
InChIInChI=1S/C21H27FN4O2/c1-26(19(27)20-8-9-21(12-20,13-23)28-14-20)10-2-3-17-11-18(25-24-17)15-4-6-16(22)7-5-15/h4-7,11H,2-3,8-10,12-14,23H2,1H3,(H,24,25)
InChIKeyBNJNGFMUZBQPIJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.50
Rot. Bonds7

About 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide

1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 166276121) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID166276121
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C12CCC(CN)(C1)OC2
InChIInChI=1S/C21H27FN4O2/c1-26(19(27)20-8-9-21(12-20,13-23)28-14-20)10-2-3-17-11-18(25-24-17)15-4-6-16(22)7-5-15/h4-7,11H,2-3,8-10,12-14,23H2,1H3,(H,24,25)
InChIKeyBNJNGFMUZBQPIJ-UHFFFAOYSA-N
XLogP2.50
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide (CID 166276121) is 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C12CCC(CN)(C1)OC2.
What is the InChIKey of 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is BNJNGFMUZBQPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-26(19(27)20-8-9-21(12-20,13-23)28-14-20)10-2-3-17-11-18(25-24-17)15-4-6-16(22)7-5-15/h4-7,11H,2-3,8-10,12-14,23H2,1H3,(H,24,25).
What are the key properties of 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 166276121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).