6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one

C18H14FN5O — CID 23158245

IUPAC6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one
SMILESCc1c(-c2ccc3c(=O)n(C)ccc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C18H14FN5O/c1-11-16(21-22-24(11)15-4-3-8-20-17(15)19)13-5-6-14-12(10-13)7-9-23(2)18(14)25/h3-10H,1-2H3
InChIKeyFWZAXNSYRXEPOE-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.63
Rot. Bonds2

About 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one

6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one (PubChem CID 23158245) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one
PubChem CID23158245
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one
SMILESCc1c(-c2ccc3c(=O)n(C)ccc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C18H14FN5O/c1-11-16(21-22-24(11)15-4-3-8-20-17(15)19)13-5-6-14-12(10-13)7-9-23(2)18(14)25/h3-10H,1-2H3
InChIKeyFWZAXNSYRXEPOE-UHFFFAOYSA-N
XLogP2.63
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one (CID 23158245) is 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one is Cc1c(-c2ccc3c(=O)n(C)ccc3c2)nnn1-c1cccnc1F.
What is the InChIKey of 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one?
The InChIKey is FWZAXNSYRXEPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-11-16(21-22-24(11)15-4-3-8-20-17(15)19)13-5-6-14-12(10-13)7-9-23(2)18(14)25/h3-10H,1-2H3.
What are the key properties of 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one?
6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one has a molecular weight of 335.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 23158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).