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

C25H23ClF3N3O2 — CID 175341523

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)/C=C/c4ccc(Cl)cc4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C25H23ClF3N3O2/c1-30-10-12-31(13-11-30)24-20(28)14-18-23(22(24)29)32(9-8-27)15-19(25(18)34)21(33)7-4-16-2-5-17(26)6-3-16/h2-7,14-15H,8-13H2,1H3/b7-4+
InChIKeyLSAPGRLUDRXYDN-QPJJXVBHSA-N
MW489.93 g/mol
LogP4.55
Rot. Bonds6

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

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 175341523) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID175341523
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)/C=C/c4ccc(Cl)cc4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C25H23ClF3N3O2/c1-30-10-12-31(13-11-30)24-20(28)14-18-23(22(24)29)32(9-8-27)15-19(25(18)34)21(33)7-4-16-2-5-17(26)6-3-16/h2-7,14-15H,8-13H2,1H3/b7-4+
InChIKeyLSAPGRLUDRXYDN-QPJJXVBHSA-N
XLogP4.55
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
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
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
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)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175450363
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
3-[6-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 141255733
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 175341523) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(c2c(F)cc3c(=O)c(C(=O)/C=C/c4ccc(Cl)cc4)cn(CCF)c3c2F)CC1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is LSAPGRLUDRXYDN-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c1-30-10-12-31(13-11-30)24-20(28)14-18-23(22(24)29)32(9-8-27)15-19(25(18)34)21(33)7-4-16-2-5-17(26)6-3-16/h2-7,14-15H,8-13H2,1H3/b7-4+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 489.93 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 175341523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).