6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H23FN4O6S — CID 145237968

IUPAC6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCSc1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cc5cc([N+](=O)[O-])ccc5o4)CC3)cc2n1C
InChIInChI=1S/C25H23FN4O6S/c1-27-19-12-20(18(26)11-17(19)23(31)22(25(32)33)24(27)37-2)29-7-5-28(6-8-29)13-16-10-14-9-15(30(34)35)3-4-21(14)36-16/h3-4,9-12H,5-8,13H2,1-2H3,(H,32,33)
InChIKeyAIDNLAKZRUJKPC-UHFFFAOYSA-N
MW526.55 g/mol
LogP4.07
Rot. Bonds6

About 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 145237968) has the molecular formula C25H23FN4O6S and a molecular weight of 526.55 g/mol. Its IUPAC name is 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID145237968
Molecular FormulaC25H23FN4O6S
Molecular Weight526.55 g/mol
Exact Mass526.13
IUPAC Name6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCSc1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cc5cc([N+](=O)[O-])ccc5o4)CC3)cc2n1C
InChIInChI=1S/C25H23FN4O6S/c1-27-19-12-20(18(26)11-17(19)23(31)22(25(32)33)24(27)37-2)29-7-5-28(6-8-29)13-16-10-14-9-15(30(34)35)3-4-21(14)36-16/h3-4,9-12H,5-8,13H2,1-2H3,(H,32,33)
InChIKeyAIDNLAKZRUJKPC-UHFFFAOYSA-N
XLogP4.07
TPSA122.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126509340
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;hydrate
CID 175183090
2,7-difluoro-10-methyl-3,6-di(piperidin-1-yl)acridin-9-one
CID 56956863
6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10365327
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine
CID 170868329
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574571
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
CID 146546981

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 145237968) is 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CSc1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cc5cc([N+](=O)[O-])ccc5o4)CC3)cc2n1C.
What is the InChIKey of 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AIDNLAKZRUJKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O6S/c1-27-19-12-20(18(26)11-17(19)23(31)22(25(32)33)24(27)37-2)29-7-5-28(6-8-29)13-16-10-14-9-15(30(34)35)3-4-21(14)36-16/h3-4,9-12H,5-8,13H2,1-2H3,(H,32,33).
What are the key properties of 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 526.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-2-methylsulfanyl-7-[4-[(5-nitro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 145237968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).