8-[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 163232009

IUPAC8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-29(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)28-16-27-24(20(2)3)15-25(23-14-10-9-11-21(23)4)30(37)35(27)17-26(28)32/h6-17,20H,5,18-19H2,1-4H3
InChIKeyFBJFLHOLVNSLBQ-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.62
Rot. Bonds8

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

8-[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 163232009) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 8-[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 Name8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one
PubChem CID163232009
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-29(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)28-16-27-24(20(2)3)15-25(23-14-10-9-11-21(23)4)30(37)35(27)17-26(28)32/h6-17,20H,5,18-19H2,1-4H3
InChIKeyFBJFLHOLVNSLBQ-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 8-[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 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) is 8-[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 8-[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 8-[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(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O.
What is the InChIKey of 8-[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 FBJFLHOLVNSLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-5-34-29(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)28-16-27-24(20(2)3)15-25(23-14-10-9-11-21(23)4)30(37)35(27)17-26(28)32/h6-17,20H,5,18-19H2,1-4H3.
What are the key properties of 8-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-3-(2-methylphenyl)-1-propan-2-ylquinolizin-4-one?
8-[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 8-[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 163232009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).