1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

C23H26FN5O2 — CID 658377

IUPAC1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-6-4-5-7-25-16)22(30)17-12-19(24)21(13-20(17)28)29-10-8-27(2)9-11-29/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,31)
InChIKeySPJCQIMUXBEAQD-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.24
Rot. Bonds5

About 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 658377) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
PubChem CID658377
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-6-4-5-7-25-16)22(30)17-12-19(24)21(13-20(17)28)29-10-8-27(2)9-11-29/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,31)
InChIKeySPJCQIMUXBEAQD-UHFFFAOYSA-N
XLogP2.24
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (CID 658377) is 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is SPJCQIMUXBEAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-6-4-5-7-25-16)22(30)17-12-19(24)21(13-20(17)28)29-10-8-27(2)9-11-29/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,31).
What are the key properties of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 658377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).