6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one

C24H21F3N4O4 — CID 175030582

IUPAC6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CCF)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C24H21F3N4O4/c25-7-10-30-14-18(20(32)6-3-15-1-4-16(5-2-15)31(34)35)24(33)17-13-19(26)23(21(27)22(17)30)29-11-8-28-9-12-29/h1-6,13-14,28H,7-12H2/b6-3+
InChIKeyLEXJDNXZAWCOLY-ZZXKWVIFSA-N
MW486.45 g/mol
LogP3.46
Rot. Bonds7

About 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one

6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one (PubChem CID 175030582) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
PubChem CID175030582
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CCF)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C24H21F3N4O4/c25-7-10-30-14-18(20(32)6-3-15-1-4-16(5-2-15)31(34)35)24(33)17-13-19(26)23(21(27)22(17)30)29-11-8-28-9-12-29/h1-6,13-14,28H,7-12H2/b6-3+
InChIKeyLEXJDNXZAWCOLY-ZZXKWVIFSA-N
XLogP3.46
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
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-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 175039660
[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
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277660

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one?
The IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one (CID 175030582) is 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(CCF)c2c(F)c(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one?
The InChIKey is LEXJDNXZAWCOLY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-7-10-30-14-18(20(32)6-3-15-1-4-16(5-2-15)31(34)35)24(33)17-13-19(26)23(21(27)22(17)30)29-11-8-28-9-12-29/h1-6,13-14,28H,7-12H2/b6-3+.
What are the key properties of 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one?
6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one has a molecular weight of 486.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 175030582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).