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

C31H31FN4O3 — CID 175704458

IUPAC2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-26(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-27(20(2)3)25-16-15-23(32)17-35(25)30(37)28(29)24-14-10-9-11-21(24)4/h6-17,20H,5,18-19H2,1-4H3
InChIKeyUHFJLMRVKUIWSM-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.62
Rot. Bonds8

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

2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one (PubChem CID 175704458) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one.

Molecular Properties

Compound Name2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
PubChem CID175704458
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-26(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-27(20(2)3)25-16-15-23(32)17-35(25)30(37)28(29)24-14-10-9-11-21(24)4/h6-17,20H,5,18-19H2,1-4H3
InChIKeyUHFJLMRVKUIWSM-UHFFFAOYSA-N
XLogP5.62
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The IUPAC name of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one (CID 175704458) is 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-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-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The canonical SMILES for 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one is CCn1c(COCc2ccccc2)nn(-c2c(-c3ccccc3C)c(=O)n3cc(F)ccc3c2C(C)C)c1=O.
What is the InChIKey of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
The InChIKey is UHFJLMRVKUIWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-5-34-26(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-27(20(2)3)25-16-15-23(32)17-35(25)30(37)28(29)24-14-10-9-11-21(24)4/h6-17,20H,5,18-19H2,1-4H3.
What are the key properties of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one has a molecular weight of 526.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one is sourced from PubChem (CID 175704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).