[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H25FN6O2 — CID 118868011

IUPAC[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2N2NC=CN2)n1
InChIInChI=1S/C22H25FN6O2/c1-13-10-14(2)27-22(26-13)31-12-15-11-16-6-7-19(15)28(16)21(30)17-4-3-5-18(23)20(17)29-24-8-9-25-29/h3-5,8-10,15-16,19,24-25H,6-7,11-12H2,1-2H3
InChIKeyLYBOZXJKFAWYHE-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.61
Rot. Bonds5

About [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118868011) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118868011
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2N2NC=CN2)n1
InChIInChI=1S/C22H25FN6O2/c1-13-10-14(2)27-22(26-13)31-12-15-11-16-6-7-19(15)28(16)21(30)17-4-3-5-18(23)20(17)29-24-8-9-25-29/h3-5,8-10,15-16,19,24-25H,6-7,11-12H2,1-2H3
InChIKeyLYBOZXJKFAWYHE-UHFFFAOYSA-N
XLogP2.61
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118868011) is [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2cccc(F)c2N2NC=CN2)n1.
What is the InChIKey of [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is LYBOZXJKFAWYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-10-14(2)27-22(26-13)31-12-15-11-16-6-7-19(15)28(16)21(30)17-4-3-5-18(23)20(17)29-24-8-9-25-29/h3-5,8-10,15-16,19,24-25H,6-7,11-12H2,1-2H3.
What are the key properties of [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 424.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dihydrotriazol-2-yl)-3-fluorophenyl]-[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118868011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).