1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C21H16F2N4O2 — CID 152926509

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)nn1
InChIInChI=1S/C21H16F2N4O2/c1-27-12-19(25-26-27)14-2-3-15-11-24-17(9-16(15)8-14)10-20(28)13-4-6-18(7-5-13)29-21(22)23/h2-9,11-12,21H,10H2,1H3
InChIKeyUKCQAYKGXQBOQD-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 152926509) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID152926509
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)nn1
InChIInChI=1S/C21H16F2N4O2/c1-27-12-19(25-26-27)14-2-3-15-11-24-17(9-16(15)8-14)10-20(28)13-4-6-18(7-5-13)29-21(22)23/h2-9,11-12,21H,10H2,1H3
InChIKeyUKCQAYKGXQBOQD-UHFFFAOYSA-N
XLogP4.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 152926509) is 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)nn1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is UKCQAYKGXQBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-27-12-19(25-26-27)14-2-3-15-11-24-17(9-16(15)8-14)10-20(28)13-4-6-18(7-5-13)29-21(22)23/h2-9,11-12,21H,10H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 394.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 152926509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).