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

C22H22FN5O2 — CID 90412528

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)n1
InChIInChI=1S/C22H22FN5O2/c1-14-4-2-7-20(26-14)30-13-15-12-16-8-9-19(15)27(16)22(29)17-5-3-6-18(23)21(17)28-24-10-11-25-28/h2-7,10-11,15-16,19H,8-9,12-13H2,1H3
InChIKeyMUUQCDCZHSTEFC-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.18
Rot. Bonds5

About [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412528) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412528
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)n1
InChIInChI=1S/C22H22FN5O2/c1-14-4-2-7-20(26-14)30-13-15-12-16-8-9-19(15)27(16)22(29)17-5-3-6-18(23)21(17)28-24-10-11-25-28/h2-7,10-11,15-16,19H,8-9,12-13H2,1H3
InChIKeyMUUQCDCZHSTEFC-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 [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412528) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)n1.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is MUUQCDCZHSTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-4-2-7-20(26-14)30-13-15-12-16-8-9-19(15)27(16)22(29)17-5-3-6-18(23)21(17)28-24-10-11-25-28/h2-7,10-11,15-16,19H,8-9,12-13H2,1H3.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]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 [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(6-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).