6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

C25H25FN4O2 — CID 163200378

IUPAC6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nc1C(C)=O
InChIInChI=1S/C25H25FN4O2/c1-6-30-24(16(5)31)27-23(28-30)19-11-17-18(12-21(19)26)25(32)29(13-20(17)14(2)3)22-10-8-7-9-15(22)4/h7-14H,6H2,1-5H3
InChIKeyOXLSSZJIPPYXRV-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.04
Rot. Bonds5

About 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200378) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID163200378
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nc1C(C)=O
InChIInChI=1S/C25H25FN4O2/c1-6-30-24(16(5)31)27-23(28-30)19-11-17-18(12-21(19)26)25(32)29(13-20(17)14(2)3)22-10-8-7-9-15(22)4/h7-14H,6H2,1-5H3
InChIKeyOXLSSZJIPPYXRV-UHFFFAOYSA-N
XLogP5.04
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 163200378) is 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is CCn1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nc1C(C)=O.
What is the InChIKey of 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is OXLSSZJIPPYXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-6-30-24(16(5)31)27-23(28-30)19-11-17-18(12-21(19)26)25(32)29(13-20(17)14(2)3)22-10-8-7-9-15(22)4/h7-14H,6H2,1-5H3.
What are the key properties of 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 432.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetyl-1-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).