8-[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 163200390

IUPAC8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O
InChIInChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(14(2)3)10-18(16-9-7-6-8-15(16)4)23(31)28(20)12-19(21)25/h6-12,14,30H,5,13H2,1-4H3
InChIKeyKSYWJZBGGJEQKQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.40
Rot. Bonds5

About 8-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one

8-[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 163200390) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 8-[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 Name8-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
PubChem CID163200390
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O
InChIInChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(14(2)3)10-18(16-9-7-6-8-15(16)4)23(31)28(20)12-19(21)25/h6-12,14,30H,5,13H2,1-4H3
InChIKeyKSYWJZBGGJEQKQ-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

Analyze 8-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one with MolForge

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Related Compounds

8-[4-Ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
CID 163232009
2-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one
CID 167529531
3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one
CID 175695210
3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one
CID 175695748
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
3-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708584
2-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-ylisoquinolin-1-one
CID 176085782

Frequently Asked Questions

What is the IUPAC name of 8-[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 8-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one (CID 163200390) is 8-[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 8-[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 8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O.
What is the InChIKey of 8-[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 KSYWJZBGGJEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(14(2)3)10-18(16-9-7-6-8-15(16)4)23(31)28(20)12-19(21)25/h6-12,14,30H,5,13H2,1-4H3.
What are the key properties of 8-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
8-[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 8-[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 163200390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).