1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C17H18F3N3O3 — CID 19763557

IUPAC1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNC(C)C3)c(F)c21
InChIInChI=1S/C17H18F3N3O3/c1-3-22-7-9(17(25)26)16(24)10-11(18)12(19)15(13(20)14(10)22)23-5-4-21-8(2)6-23/h7-8,21H,3-6H2,1-2H3,(H,25,26)
InChIKeyPGRSJLVCQFNHRJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.93
Rot. Bonds3

About 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 19763557) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID19763557
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNC(C)C3)c(F)c21
InChIInChI=1S/C17H18F3N3O3/c1-3-22-7-9(17(25)26)16(24)10-11(18)12(19)15(13(20)14(10)22)23-5-4-21-8(2)6-23/h7-8,21H,3-6H2,1-2H3,(H,25,26)
InChIKeyPGRSJLVCQFNHRJ-UHFFFAOYSA-N
XLogP1.93
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14896557
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid
CID 175295710
(2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 46911850
2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 25064413
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 19763557) is 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNC(C)C3)c(F)c21.
What is the InChIKey of 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PGRSJLVCQFNHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-3-22-7-9(17(25)26)16(24)10-11(18)12(19)15(13(20)14(10)22)23-5-4-21-8(2)6-23/h7-8,21H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19763557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).