1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H25FN4O4S — CID 10368053

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1
InChIInChI=1S/C24H25FN4O4S/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19+
InChIKeyZNKBJTORSGVEJU-LGUFXXKBSA-N
MW484.55 g/mol
LogP3.41
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10368053) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID10368053
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1
InChIInChI=1S/C24H25FN4O4S/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19+
InChIKeyZNKBJTORSGVEJU-LGUFXXKBSA-N
XLogP3.41
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 164622051
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 134695273
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 24777863
7-[4-[2-[2-[2-[2-[[2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122186529

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10368053) is 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZNKBJTORSGVEJU-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19+.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10368053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).