[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H24FN5O2 — CID 46199306

IUPAC[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H24FN5O2/c1-16-5-4-6-17(15-30-21-10-9-18(23)13-24-21)14-27(16)22(29)19-7-2-3-8-20(19)28-25-11-12-26-28/h2-3,7-13,16-17H,4-6,14-15H2,1H3
InChIKeyKUQPGEGIXJVINV-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.51
Rot. Bonds5

About [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46199306) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46199306
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H24FN5O2/c1-16-5-4-6-17(15-30-21-10-9-18(23)13-24-21)14-27(16)22(29)19-7-2-3-8-20(19)28-25-11-12-26-28/h2-3,7-13,16-17H,4-6,14-15H2,1H3
InChIKeyKUQPGEGIXJVINV-UHFFFAOYSA-N
XLogP3.51
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46199306) is [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KUQPGEGIXJVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-16-5-4-6-17(15-30-21-10-9-18(23)13-24-21)14-27(16)22(29)19-7-2-3-8-20(19)28-25-11-12-26-28/h2-3,7-13,16-17H,4-6,14-15H2,1H3.
What are the key properties of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 409.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).