(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

C16H17FN4 — CID 126829182

IUPAC(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1cnc(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)nc1
InChIInChI=1S/C16H17FN4/c17-13-7-18-16(19-8-13)21-11-14-6-15(21)10-20(14)9-12-4-2-1-3-5-12/h1-5,7-8,14-15H,6,9-11H2/t14-,15-/m0/s1
InChIKeyROSIUFRZHUGMJH-GJZGRUSLSA-N
MW284.34 g/mol
LogP2.08
Rot. Bonds3

About (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 126829182) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID126829182
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1cnc(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)nc1
InChIInChI=1S/C16H17FN4/c17-13-7-18-16(19-8-13)21-11-14-6-15(21)10-20(14)9-12-4-2-1-3-5-12/h1-5,7-8,14-15H,6,9-11H2/t14-,15-/m0/s1
InChIKeyROSIUFRZHUGMJH-GJZGRUSLSA-N
XLogP2.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 126829182) is (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is Fc1cnc(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)nc1.
What is the InChIKey of (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ROSIUFRZHUGMJH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H17FN4/c17-13-7-18-16(19-8-13)21-11-14-6-15(21)10-20(14)9-12-4-2-1-3-5-12/h1-5,7-8,14-15H,6,9-11H2/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 284.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 126829182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).