7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C16H19F2N5O3 — CID 142634236

IUPAC7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3CCN(N)CC3)c(F)c21
InChIInChI=1S/C16H19F2N5O3/c1-2-21-8-10(16(25)26)15(24)9-7-11(17)13(12(18)14(9)21)20-23-5-3-22(19)4-6-23/h7-8,20H,2-6,19H2,1H3,(H,25,26)
InChIKeyLERUMXOQOJUWFN-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.82
Rot. Bonds4

About 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 142634236) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID142634236
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3CCN(N)CC3)c(F)c21
InChIInChI=1S/C16H19F2N5O3/c1-2-21-8-10(16(25)26)15(24)9-7-11(17)13(12(18)14(9)21)20-23-5-3-22(19)4-6-23/h7-8,20H,2-6,19H2,1H3,(H,25,26)
InChIKeyLERUMXOQOJUWFN-UHFFFAOYSA-N
XLogP0.82
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 142634243
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 163696385
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 142634236) is 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3CCN(N)CC3)c(F)c21.
What is the InChIKey of 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LERUMXOQOJUWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-2-21-8-10(16(25)26)15(24)9-7-11(17)13(12(18)14(9)21)20-23-5-3-22(19)4-6-23/h7-8,20H,2-6,19H2,1H3,(H,25,26).
What are the key properties of 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142634236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).