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

C21H19F2N5O2 — CID 90411740

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C21H19F2N5O2/c22-14-4-7-19(24-11-14)30-12-13-10-15-5-6-18(13)27(15)21(29)16-2-1-3-17(23)20(16)28-25-8-9-26-28/h1-4,7-9,11,13,15,18H,5-6,10,12H2
InChIKeyZVJAWWXZHBBZFW-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.01
Rot. Bonds5

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

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90411740) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID90411740
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C21H19F2N5O2/c22-14-4-7-19(24-11-14)30-12-13-10-15-5-6-18(13)27(15)21(29)16-2-1-3-17(23)20(16)28-25-8-9-26-28/h1-4,7-9,11,13,15,18H,5-6,10,12H2
InChIKeyZVJAWWXZHBBZFW-UHFFFAOYSA-N
XLogP3.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.01
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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 90411740) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZVJAWWXZHBBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-14-4-7-19(24-11-14)30-12-13-10-15-5-6-18(13)27(15)21(29)16-2-1-3-17(23)20(16)28-25-8-9-26-28/h1-4,7-9,11,13,15,18H,5-6,10,12H2.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 411.41 g/mol, XLogP of 3.01, 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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).