5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one

C24H25FN2O2S — CID 147178330

IUPAC5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one
SMILESC/C=S(\C)N(C)c1c2c(c(O)c3ncccc13)C(=O)C(C)(Cc1ccc(F)cc1)C2
InChIInChI=1S/C24H25FN2O2S/c1-5-30(4)27(3)21-17-7-6-12-26-20(17)22(28)19-18(21)14-24(2,23(19)29)13-15-8-10-16(25)11-9-15/h5-12,28H,13-14H2,1-4H3
InChIKeyBZBVETZNJHQIOW-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.14
Rot. Bonds4

About 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one

5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one (PubChem CID 147178330) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one.

Molecular Properties

Compound Name5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one
PubChem CID147178330
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one
SMILESC/C=S(\C)N(C)c1c2c(c(O)c3ncccc13)C(=O)C(C)(Cc1ccc(F)cc1)C2
InChIInChI=1S/C24H25FN2O2S/c1-5-30(4)27(3)21-17-7-6-12-26-20(17)22(28)19-18(21)14-24(2,23(19)29)13-15-8-10-16(25)11-9-15/h5-12,28H,13-14H2,1-4H3
InChIKeyBZBVETZNJHQIOW-UHFFFAOYSA-N
XLogP5.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836782
8-hydroxy-6-methyl-N-[(E)-2-methylbut-2-enyl]-5-[methyl(methylsulfinyl)amino]quinoline-7-carboxamide
CID 143497969
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136654920
7-[(4-fluorophenyl)methyl]-5-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 142780121
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
CID 58836681
5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10409865
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58929011
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate
CID 58652915
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(3-phosphanylphenyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 143149170
5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
CID 24872678
N'-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxyquinolin-5-yl]-N,N,N'-trimethyloxamide
CID 45481699

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one?
The IUPAC name of 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one (CID 147178330) is 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one.
What is the SMILES notation for 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one?
The canonical SMILES for 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one is C/C=S(\C)N(C)c1c2c(c(O)c3ncccc13)C(=O)C(C)(Cc1ccc(F)cc1)C2.
What is the InChIKey of 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one?
The InChIKey is BZBVETZNJHQIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-5-30(4)27(3)21-17-7-6-12-26-20(17)22(28)19-18(21)14-24(2,23(19)29)13-15-8-10-16(25)11-9-15/h5-12,28H,13-14H2,1-4H3.
What are the key properties of 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one?
5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one has a molecular weight of 424.54 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one is sourced from PubChem (CID 147178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).