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

C23H23ClFN5O2 — CID 56601262

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C23H23ClFN5O2/c1-2-29-14-18(23(32)28-27-13-15-3-5-16(24)6-4-15)22(31)17-11-19(25)21(12-20(17)29)30-9-7-26-8-10-30/h3-6,11-14,26H,2,7-10H2,1H3,(H,28,32)/b27-13+
InChIKeyZXZOWMUBNHSXAC-UVHMKAGCSA-N
MW455.92 g/mol
LogP2.99
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 56601262) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID56601262
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C23H23ClFN5O2/c1-2-29-14-18(23(32)28-27-13-15-3-5-16(24)6-4-15)22(31)17-11-19(25)21(12-20(17)29)30-9-7-26-8-10-30/h3-6,11-14,26H,2,7-10H2,1H3,(H,28,32)/b27-13+
InChIKeyZXZOWMUBNHSXAC-UVHMKAGCSA-N
XLogP2.99
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 56601262) is N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is ZXZOWMUBNHSXAC-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-2-29-14-18(23(32)28-27-13-15-3-5-16(24)6-4-15)22(31)17-11-19(25)21(12-20(17)29)30-9-7-26-8-10-30/h3-6,11-14,26H,2,7-10H2,1H3,(H,28,32)/b27-13+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 56601262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).