7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione

C21H17ClF3N3O2 — CID 165046397

IUPAC7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione
SMILESCN1CCN(c2cc(F)c(CC3=C(Cl)C(=O)c4ncccc4C3=O)c(F)c2F)CC1
InChIInChI=1S/C21H17ClF3N3O2/c1-27-5-7-28(8-6-27)15-10-14(23)12(17(24)18(15)25)9-13-16(22)21(30)19-11(20(13)29)3-2-4-26-19/h2-4,10H,5-9H2,1H3
InChIKeyOYXHGEWEWNIQMG-UHFFFAOYSA-N
MW435.83 g/mol
LogP3.37
Rot. Bonds3

About 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione

7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione (PubChem CID 165046397) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione
PubChem CID165046397
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione
SMILESCN1CCN(c2cc(F)c(CC3=C(Cl)C(=O)c4ncccc4C3=O)c(F)c2F)CC1
InChIInChI=1S/C21H17ClF3N3O2/c1-27-5-7-28(8-6-27)15-10-14(23)12(17(24)18(15)25)9-13-16(22)21(30)19-11(20(13)29)3-2-4-26-19/h2-4,10H,5-9H2,1H3
InChIKeyOYXHGEWEWNIQMG-UHFFFAOYSA-N
XLogP3.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione with MolForge

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Related Compounds

7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione
CID 165021121
10-chloro-9-(4-methylpiperazin-1-yl)pyrido[3,2-b]phenazine-5,12-dione
CID 155690294
9-(4-methylpiperazin-1-yl)-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
CID 155690281
6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione
CID 155690302
7-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-5,8-dione
CID 171715862
7-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-5,8-dione
CID 171715791
6-chloro-7-(1-methylpyrrol-2-yl)quinoline-5,8-dione
CID 22461848
6-fluoro-7-(4-methylpiperazin-1-yl)quinoxaline
CID 15312350
2-[6-fluoro-7-(4-methylpiperazin-1-yl)quinoxalin-2-yl]-3-hydroxyinden-1-one
CID 137183652
9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
CID 157105914
9-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]phenazine-5,12-dione
CID 162512367
9-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrido[3,2-b]phenazine-5,12-dione
CID 155690289

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione?
The IUPAC name of 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione (CID 165046397) is 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione?
The canonical SMILES for 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione is CN1CCN(c2cc(F)c(CC3=C(Cl)C(=O)c4ncccc4C3=O)c(F)c2F)CC1.
What is the InChIKey of 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione?
The InChIKey is OYXHGEWEWNIQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-27-5-7-28(8-6-27)15-10-14(23)12(17(24)18(15)25)9-13-16(22)21(30)19-11(20(13)29)3-2-4-26-19/h2-4,10H,5-9H2,1H3.
What are the key properties of 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione?
7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione has a molecular weight of 435.83 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione is sourced from PubChem (CID 165046397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).