1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

C24H26FN5O3 — CID 56601263

IUPAC1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/c2ccccc2OC)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C24H26FN5O3/c1-3-29-15-18(24(32)28-27-14-16-6-4-5-7-22(16)33-2)23(31)17-12-19(25)21(13-20(17)29)30-10-8-26-9-11-30/h4-7,12-15,26H,3,8-11H2,1-2H3,(H,28,32)/b27-14+
InChIKeyUCFMNWPJVCDXLG-MZJWZYIUSA-N
MW451.50 g/mol
LogP2.34
Rot. Bonds6

About 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 56601263) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID56601263
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/c2ccccc2OC)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C24H26FN5O3/c1-3-29-15-18(24(32)28-27-14-16-6-4-5-7-22(16)33-2)23(31)17-12-19(25)21(13-20(17)29)30-10-8-26-9-11-30/h4-7,12-15,26H,3,8-11H2,1-2H3,(H,28,32)/b27-14+
InChIKeyUCFMNWPJVCDXLG-MZJWZYIUSA-N
XLogP2.34
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 56601263) is 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is CCn1cc(C(=O)N/N=C/c2ccccc2OC)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is UCFMNWPJVCDXLG-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-3-29-15-18(24(32)28-27-14-16-6-4-5-7-22(16)33-2)23(31)17-12-19(25)21(13-20(17)29)30-10-8-26-9-11-30/h4-7,12-15,26H,3,8-11H2,1-2H3,(H,28,32)/b27-14+.
What are the key properties of 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 56601263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).