1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride

C20H28ClFN4O3 — CID 24747663

IUPAC1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)NCCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl
InChIInChI=1S/C20H27FN4O3.ClH/c1-3-24-13-15(20(28)22-5-4-10-26)19(27)14-11-16(21)18(12-17(14)24)25-8-6-23(2)7-9-25;/h11-13,26H,3-10H2,1-2H3,(H,22,28);1H
InChIKeyAHLLBLAFRINSAO-UHFFFAOYSA-N
MW426.92 g/mol
LogP1.45
Rot. Bonds6

About 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride

1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride (PubChem CID 24747663) has the molecular formula C20H28ClFN4O3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride
PubChem CID24747663
Molecular FormulaC20H28ClFN4O3
Molecular Weight426.92 g/mol
Exact Mass426.18
IUPAC Name1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)NCCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl
InChIInChI=1S/C20H27FN4O3.ClH/c1-3-24-13-15(20(28)22-5-4-10-26)19(27)14-11-16(21)18(12-17(14)24)25-8-6-23(2)7-9-25;/h11-13,26H,3-10H2,1-2H3,(H,22,28);1H
InChIKeyAHLLBLAFRINSAO-UHFFFAOYSA-N
XLogP1.45
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride (CID 24747663) is 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride is CCn1cc(C(=O)NCCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl.
What is the InChIKey of 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride?
The InChIKey is AHLLBLAFRINSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3.ClH/c1-3-24-13-15(20(28)22-5-4-10-26)19(27)14-11-16(21)18(12-17(14)24)25-8-6-23(2)7-9-25;/h11-13,26H,3-10H2,1-2H3,(H,22,28);1H.
What are the key properties of 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride?
1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride has a molecular weight of 426.92 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-N-(3-hydroxypropyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 24747663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).