1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one

C20H20FN3OS3 — CID 155815965

IUPAC1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one
SMILESCc1c(-c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)ssc1=S
InChIInChI=1S/C20H20FN3OS3/c1-11-19(27-28-20(11)26)14-10-24(12-2-3-12)16-9-17(23-6-4-22-5-7-23)15(21)8-13(16)18(14)25/h8-10,12,22H,2-7H2,1H3
InChIKeyDTWIWOMAFMVHCW-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.71
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one

1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one (PubChem CID 155815965) has the molecular formula C20H20FN3OS3 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one
PubChem CID155815965
Molecular FormulaC20H20FN3OS3
Molecular Weight433.60 g/mol
Exact Mass433.08
IUPAC Name1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one
SMILESCc1c(-c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)ssc1=S
InChIInChI=1S/C20H20FN3OS3/c1-11-19(27-28-20(11)26)14-10-24(12-2-3-12)16-9-17(23-6-4-22-5-7-23)15(21)8-13(16)18(14)25/h8-10,12,22H,2-7H2,1H3
InChIKeyDTWIWOMAFMVHCW-UHFFFAOYSA-N
XLogP4.71
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 163746100
3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 45111258
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
CID 52950357
6-fluoro-1,3-dimethyl-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
CID 70992693

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one?
The IUPAC name of 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one (CID 155815965) is 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one is Cc1c(-c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)ssc1=S.
What is the InChIKey of 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one?
The InChIKey is DTWIWOMAFMVHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS3/c1-11-19(27-28-20(11)26)14-10-24(12-2-3-12)16-9-17(23-6-4-22-5-7-23)15(21)8-13(16)18(14)25/h8-10,12,22H,2-7H2,1H3.
What are the key properties of 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one?
1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one has a molecular weight of 433.60 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 155815965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).