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

C24H24BrFN4O3 — CID 163231999

IUPAC3-bromo-8-[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)cc(Br)c(=O)n3cc2F)c1=O
InChIInChI=1S/C24H24BrFN4O3/c1-4-28-22(14-33-13-16-8-6-5-7-9-16)27-30(24(28)32)21-11-20-17(15(2)3)10-18(25)23(31)29(20)12-19(21)26/h5-12,15H,4,13-14H2,1-3H3
InChIKeyKJOZSBQSCVIAKL-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.41
Rot. Bonds7

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

3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one (PubChem CID 163231999) has the molecular formula C24H24BrFN4O3 and a molecular weight of 515.38 g/mol. Its IUPAC name is 3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one.

Molecular Properties

Compound Name3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one
PubChem CID163231999
Molecular FormulaC24H24BrFN4O3
Molecular Weight515.38 g/mol
Exact Mass514.10
IUPAC Name3-bromo-8-[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)cc(Br)c(=O)n3cc2F)c1=O
InChIInChI=1S/C24H24BrFN4O3/c1-4-28-22(14-33-13-16-8-6-5-7-9-16)27-30(24(28)32)21-11-20-17(15(2)3)10-18(25)23(31)29(20)12-19(21)26/h5-12,15H,4,13-14H2,1-3H3
InChIKeyKJOZSBQSCVIAKL-UHFFFAOYSA-N
XLogP4.41
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-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 3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one (CID 163231999) is 3-bromo-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 3-bromo-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 3-bromo-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)cc(Br)c(=O)n3cc2F)c1=O.
What is the InChIKey of 3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
The InChIKey is KJOZSBQSCVIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN4O3/c1-4-28-22(14-33-13-16-8-6-5-7-9-16)27-30(24(28)32)21-11-20-17(15(2)3)10-18(25)23(31)29(20)12-19(21)26/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of 3-bromo-8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-1-propan-2-ylquinolizin-4-one?
3-bromo-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 515.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-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 163231999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).