6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

C26H26F3N3O3 — CID 175029806

IUPAC6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1ccc(C=CC(=O)c2cn(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3c2=O)cc1
InChIInChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyQQLMMFYATUNBLI-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.91
Rot. Bonds7

About 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 175029806) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID175029806
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1ccc(C=CC(=O)c2cn(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3c2=O)cc1
InChIInChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyQQLMMFYATUNBLI-UHFFFAOYSA-N
XLogP3.91
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175033851
7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175132181
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175030582
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482130
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one
CID 175146812
(5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15748347

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 175029806) is 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is COc1ccc(C=CC(=O)c2cn(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3c2=O)cc1.
What is the InChIKey of 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is QQLMMFYATUNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 485.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 175029806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).