7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one

C32H32FN5O4 — CID 175668197

IUPAC7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccccc6F)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C32H32FN5O4/c1-40-25-9-7-23(8-10-25)28-22-42-31-19-26(11-12-27(31)32(28)39)41-18-4-13-38-21-24(34-35-38)20-36-14-16-37(17-15-36)30-6-3-2-5-29(30)33/h2-3,5-12,19,21-22H,4,13-18,20H2,1H3
InChIKeyOAQRHZKFVGPMNC-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.99
Rot. Bonds10

About 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one

7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 175668197) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
PubChem CID175668197
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Name7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccccc6F)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C32H32FN5O4/c1-40-25-9-7-23(8-10-25)28-22-42-31-19-26(11-12-27(31)32(28)39)41-18-4-13-38-21-24(34-35-38)20-36-14-16-37(17-15-36)30-6-3-2-5-29(30)33/h2-3,5-12,19,21-22H,4,13-18,20H2,1H3
InChIKeyOAQRHZKFVGPMNC-UHFFFAOYSA-N
XLogP4.99
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 175668198
4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile
CID 175668200
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
1-(2-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 45006688
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
CID 162642955
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one (CID 175668197) is 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6ccccc6F)CC5)nn4)ccc3c2=O)cc1.
What is the InChIKey of 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is OAQRHZKFVGPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-40-25-9-7-23(8-10-25)28-22-42-31-19-26(11-12-27(31)32(28)39)41-18-4-13-38-21-24(34-35-38)20-36-14-16-37(17-15-36)30-6-3-2-5-29(30)33/h2-3,5-12,19,21-22H,4,13-18,20H2,1H3.
What are the key properties of 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 569.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 175668197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).