[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

C22H22FN5O2 — CID 90412859

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C22H22FN5O2/c1-14-3-2-4-19(28-25-9-10-26-28)21(14)22(29)27-17-6-7-18(27)15(11-17)13-30-20-8-5-16(23)12-24-20/h2-5,8-10,12,15,17-18H,6-7,11,13H2,1H3
InChIKeyBEAGVPLMMXLLEB-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.18
Rot. Bonds5

About [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 90412859) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID90412859
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C22H22FN5O2/c1-14-3-2-4-19(28-25-9-10-26-28)21(14)22(29)27-17-6-7-18(27)15(11-17)13-30-20-8-5-16(23)12-24-20/h2-5,8-10,12,15,17-18H,6-7,11,13H2,1H3
InChIKeyBEAGVPLMMXLLEB-UHFFFAOYSA-N
XLogP3.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (CID 90412859) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is BEAGVPLMMXLLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-3-2-4-19(28-25-9-10-26-28)21(14)22(29)27-17-6-7-18(27)15(11-17)13-30-20-8-5-16(23)12-24-20/h2-5,8-10,12,15,17-18H,6-7,11,13H2,1H3.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 407.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).