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

C22H22FN5O2 — CID 90411634

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1
InChIInChI=1S/C22H22FN5O2/c1-14-5-8-20(24-12-14)30-13-15-11-16-6-7-19(15)27(16)22(29)17-3-2-4-18(23)21(17)28-25-9-10-26-28/h2-5,8-10,12,15-16,19H,6-7,11,13H2,1H3
InChIKeyNNKZUGDMQWBQHG-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.18
Rot. Bonds5

About [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411634) 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-[(5-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-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411634
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1
InChIInChI=1S/C22H22FN5O2/c1-14-5-8-20(24-12-14)30-13-15-11-16-6-7-19(15)27(16)22(29)17-3-2-4-18(23)21(17)28-25-9-10-26-28/h2-5,8-10,12,15-16,19H,6-7,11,13H2,1H3
InChIKeyNNKZUGDMQWBQHG-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-[(5-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-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411634) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-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-[(5-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-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NNKZUGDMQWBQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-5-8-20(24-12-14)30-13-15-11-16-6-7-19(15)27(16)22(29)17-3-2-4-18(23)21(17)28-25-9-10-26-28/h2-5,8-10,12,15-16,19H,6-7,11,13H2,1H3.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[(5-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-[(5-methyl-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).