[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone

C28H26FN3O4 — CID 58170285

IUPAC[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2nccc(Oc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3F)c2cc1OC
InChIInChI=1S/C28H26FN3O4/c1-34-26-17-21-23(18-27(26)35-2)30-11-10-24(21)36-25-9-8-20(16-22(25)29)31-12-14-32(15-13-31)28(33)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3
InChIKeyNJNMIXPVNPBOMV-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.15
Rot. Bonds6

About [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone

[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 58170285) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
PubChem CID58170285
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2nccc(Oc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3F)c2cc1OC
InChIInChI=1S/C28H26FN3O4/c1-34-26-17-21-23(18-27(26)35-2)30-11-10-24(21)36-25-9-8-20(16-22(25)29)31-12-14-32(15-13-31)28(33)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3
InChIKeyNJNMIXPVNPBOMV-UHFFFAOYSA-N
XLogP5.15
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
3-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-4-hydroxy-1H-imidazol-2-one
CID 91145743
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
[2-(6,7-dimethoxyquinolin-4-yl)oxy-4,5-dimethylphenyl]-phenylmethanone
CID 23156626
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
CID 58751816
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone (CID 58170285) is [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone is COc1cc2nccc(Oc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3F)c2cc1OC.
What is the InChIKey of [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is NJNMIXPVNPBOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-34-26-17-21-23(18-27(26)35-2)30-11-10-24(21)36-25-9-8-20(16-22(25)29)31-12-14-32(15-13-31)28(33)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 487.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 58170285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).