3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

C29H29FN4O5 — CID 4134025

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H29FN4O5/c1-37-24-16-19(17-25(38-2)27(24)39-3)28-31-23-7-5-4-6-22(23)29(36)34(28)18-26(35)33-14-12-32(13-15-33)21-10-8-20(30)9-11-21/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyTUKZLIUHYDDQEV-UHFFFAOYSA-N
MW532.57 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (PubChem CID 4134025) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
PubChem CID4134025
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H29FN4O5/c1-37-24-16-19(17-25(38-2)27(24)39-3)28-31-23-7-5-4-6-22(23)29(36)34(28)18-26(35)33-14-12-32(13-15-33)21-10-8-20(30)9-11-21/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyTUKZLIUHYDDQEV-UHFFFAOYSA-N
XLogP3.58
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 45030837
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5015961
N-(2,4-dimethylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]acetamide
CID 15996905
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 71826222
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 92968600
3-(4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 3068409
2-(2-benzylbenzimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 42536578
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 15996903
3-amino-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 777426

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (CID 4134025) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The InChIKey is TUKZLIUHYDDQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-37-24-16-19(17-25(38-2)27(24)39-3)28-31-23-7-5-4-6-22(23)29(36)34(28)18-26(35)33-14-12-32(13-15-33)21-10-8-20(30)9-11-21/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one has a molecular weight of 532.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4134025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).