7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid

C21H22FN5O4 — CID 142634243

IUPAC7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESCOc1c(NN2CCN(N)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccccc3)c12
InChIInChI=1S/C21H22FN5O4/c1-31-20-17(24-26-9-7-25(23)8-10-26)16(22)11-14-18(20)27(13-5-3-2-4-6-13)12-15(19(14)28)21(29)30/h2-6,11-12,24H,7-10,23H2,1H3,(H,29,30)
InChIKeyBEOYMSLZIVQUAV-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.65
Rot. Bonds5

About 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid

7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid (PubChem CID 142634243) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid
PubChem CID142634243
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESCOc1c(NN2CCN(N)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccccc3)c12
InChIInChI=1S/C21H22FN5O4/c1-31-20-17(24-26-9-7-25(23)8-10-26)16(22)11-14-18(20)27(13-5-3-2-4-6-13)12-15(19(14)28)21(29)30/h2-6,11-12,24H,7-10,23H2,1H3,(H,29,30)
InChIKeyBEOYMSLZIVQUAV-UHFFFAOYSA-N
XLogP1.65
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 142634236
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220335
7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58967124
1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 143120995
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid
CID 71450387
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284798
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid (CID 142634243) is 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid is COc1c(NN2CCN(N)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccccc3)c12.
What is the InChIKey of 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid?
The InChIKey is BEOYMSLZIVQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-31-20-17(24-26-9-7-25(23)8-10-26)16(22)11-14-18(20)27(13-5-3-2-4-6-13)12-15(19(14)28)21(29)30/h2-6,11-12,24H,7-10,23H2,1H3,(H,29,30).
What are the key properties of 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid?
7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 142634243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).