N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide

C25H25FN6O3 — CID 71747524

IUPACN-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(/C=N/NC(=O)c2ccncc2)cn3C2CC2)CC1
InChIInChI=1S/C25H25FN6O3/c1-16(33)30-8-10-31(11-9-30)23-13-22-20(12-21(23)26)24(34)18(15-32(22)19-2-3-19)14-28-29-25(35)17-4-6-27-7-5-17/h4-7,12-15,19H,2-3,8-11H2,1H3,(H,29,35)/b28-14+
InChIKeyVZNBUOODBQGWNJ-CCVNUDIWSA-N
MW476.51 g/mol
LogP2.30
Rot. Bonds5

About N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 71747524) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID71747524
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(/C=N/NC(=O)c2ccncc2)cn3C2CC2)CC1
InChIInChI=1S/C25H25FN6O3/c1-16(33)30-8-10-31(11-9-30)23-13-22-20(12-21(23)26)24(34)18(15-32(22)19-2-3-19)14-28-29-25(35)17-4-6-27-7-5-17/h4-7,12-15,19H,2-3,8-11H2,1H3,(H,29,35)/b28-14+
InChIKeyVZNBUOODBQGWNJ-CCVNUDIWSA-N
XLogP2.30
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(E)-[1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
CID 71747704
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(3-pyridin-3-ylprop-2-enoyl)quinolin-4-one
CID 175202206
2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 56925433
2-[(Z)-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 56926767
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
CID 175201729
2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride
CID 56925531
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 7762016
1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 41197704
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide (CID 71747524) is N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide is CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(/C=N/NC(=O)c2ccncc2)cn3C2CC2)CC1.
What is the InChIKey of N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is VZNBUOODBQGWNJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-16(33)30-8-10-31(11-9-30)23-13-22-20(12-21(23)26)24(34)18(15-32(22)19-2-3-19)14-28-29-25(35)17-4-6-27-7-5-17/h4-7,12-15,19H,2-3,8-11H2,1H3,(H,29,35)/b28-14+.
What are the key properties of N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 71747524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).