2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one

C24H25FN4O3 — CID 175704454

IUPAC2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(CO)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O
InChIInChI=1S/C24H25FN4O3/c1-5-27-19(13-30)26-29(24(27)32)22-20(14(2)3)18-11-10-16(25)12-28(18)23(31)21(22)17-9-7-6-8-15(17)4/h6-12,14,30H,5,13H2,1-4H3
InChIKeyNQOBMRYWHJIGPC-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one

2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one (PubChem CID 175704454) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one.

Molecular Properties

Compound Name2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
PubChem CID175704454
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(CO)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O
InChIInChI=1S/C24H25FN4O3/c1-5-27-19(13-30)26-29(24(27)32)22-20(14(2)3)18-11-10-16(25)12-28(18)23(31)21(22)17-9-7-6-8-15(17)4/h6-12,14,30H,5,13H2,1-4H3
InChIKeyNQOBMRYWHJIGPC-UHFFFAOYSA-N
XLogP3.40
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The IUPAC name of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one (CID 175704454) is 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one.
What is the SMILES notation for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The canonical SMILES for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one is CCn1c(CO)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O.
What is the InChIKey of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The InChIKey is NQOBMRYWHJIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-5-27-19(13-30)26-29(24(27)32)22-20(14(2)3)18-11-10-16(25)12-28(18)23(31)21(22)17-9-7-6-8-15(17)4/h6-12,14,30H,5,13H2,1-4H3.
What are the key properties of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one has a molecular weight of 436.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one is sourced from PubChem (CID 175704454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).