5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one

C22H23FN6O2 — CID 23158220

IUPAC5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CCN2CCOCC2)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C22H23FN6O2/c1-15-20(25-26-29(15)19-3-2-6-24-21(19)23)16-4-5-18-17(13-16)14-28(22(18)30)8-7-27-9-11-31-12-10-27/h2-6,13H,7-12,14H2,1H3
InChIKeyDTMDSASRVUMKSC-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.06
Rot. Bonds5

About 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one

5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one (PubChem CID 23158220) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
PubChem CID23158220
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CCN2CCOCC2)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C22H23FN6O2/c1-15-20(25-26-29(15)19-3-2-6-24-21(19)23)16-4-5-18-17(13-16)14-28(22(18)30)8-7-27-9-11-31-12-10-27/h2-6,13H,7-12,14H2,1H3
InChIKeyDTMDSASRVUMKSC-UHFFFAOYSA-N
XLogP2.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one (CID 23158220) is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(CCN2CCOCC2)C3=O)nnn1-c1cccnc1F.
What is the InChIKey of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The InChIKey is DTMDSASRVUMKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-15-20(25-26-29(15)19-3-2-6-24-21(19)23)16-4-5-18-17(13-16)14-28(22(18)30)8-7-27-9-11-31-12-10-27/h2-6,13H,7-12,14H2,1H3.
What are the key properties of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one has a molecular weight of 422.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 23158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).