2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid

C27H28FN5O4 — CID 56925433

IUPAC2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C\c2ccccc2C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C27H28FN5O4/c1-2-31-9-11-32(12-10-31)24-14-23-20(13-22(24)28)25(34)21(16-33(23)18-7-8-18)26(35)30-29-15-17-5-3-4-6-19(17)27(36)37/h3-6,13-16,18H,2,7-12H2,1H3,(H,30,35)(H,36,37)/b29-15-
InChIKeySTIAKLJUHAIMSA-FDVSRXAVSA-N
MW505.55 g/mol
LogP3.08
Rot. Bonds7

About 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 56925433) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID56925433
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C\c2ccccc2C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C27H28FN5O4/c1-2-31-9-11-32(12-10-31)24-14-23-20(13-22(24)28)25(34)21(16-33(23)18-7-8-18)26(35)30-29-15-17-5-3-4-6-19(17)27(36)37/h3-6,13-16,18H,2,7-12H2,1H3,(H,30,35)(H,36,37)/b29-15-
InChIKeySTIAKLJUHAIMSA-FDVSRXAVSA-N
XLogP3.08
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride
CID 56925531
2-[(Z)-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 56926767
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-[(2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46861235
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate
CID 46861188
1-cyclopropyl-N-(3-ethylphenyl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861169
1-cyclopropyl-N-[2-(diethylamino)ethyl]-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861247
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
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-ethylpiperazin-1-yl)-6-fluoro-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 176957523
7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 56925433) is 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N/N=C\c2ccccc2C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is STIAKLJUHAIMSA-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-2-31-9-11-32(12-10-31)24-14-23-20(13-22(24)28)25(34)21(16-33(23)18-7-8-18)26(35)30-29-15-17-5-3-4-6-19(17)27(36)37/h3-6,13-16,18H,2,7-12H2,1H3,(H,30,35)(H,36,37)/b29-15-.
What are the key properties of 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 505.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 56925433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).