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

C24H25FN4O3 — CID 175704453

IUPAC8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C)ccc(=O)n3cc2F)c1=O
InChIInChI=1S/C24H25FN4O3/c1-4-27-22(15-32-14-17-8-6-5-7-9-17)26-29(24(27)31)21-12-20-18(16(2)3)10-11-23(30)28(20)13-19(21)25/h5-13,16H,4,14-15H2,1-3H3
InChIKeyIASOATBXPPYCHS-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.65
Rot. Bonds7

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

8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one (PubChem CID 175704453) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one.

Molecular Properties

Compound Name8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one
PubChem CID175704453
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C)ccc(=O)n3cc2F)c1=O
InChIInChI=1S/C24H25FN4O3/c1-4-27-22(15-32-14-17-8-6-5-7-9-17)26-29(24(27)31)21-12-20-18(16(2)3)10-11-23(30)28(20)13-19(21)25/h5-13,16H,4,14-15H2,1-3H3
InChIKeyIASOATBXPPYCHS-UHFFFAOYSA-N
XLogP3.65
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
The IUPAC name of 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one (CID 175704453) is 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one.
What is the SMILES notation for 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
The canonical SMILES for 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one is CCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C)ccc(=O)n3cc2F)c1=O.
What is the InChIKey of 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
The InChIKey is IASOATBXPPYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-4-27-22(15-32-14-17-8-6-5-7-9-17)26-29(24(27)31)21-12-20-18(16(2)3)10-11-23(30)28(20)13-19(21)25/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one has a molecular weight of 436.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one is sourced from PubChem (CID 175704453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).