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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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).