MECQXLLOIWHERD-UHFFFAOYSA-N

Name: MECQXLLOIWHERD-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₀FN₃O₃ — CID 12733940

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21

InChIInChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3

InChIKeyMECQXLLOIWHERD-UHFFFAOYSA-N

MW333.36 g/mol

LogP1.36

Rot. Bonds3

About MECQXLLOIWHERD-UHFFFAOYSA-N

MECQXLLOIWHERD-UHFFFAOYSA-N (PubChem CID 12733940) has the molecular formula C₁₇H₂₀FN₃O₃ and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Name	MECQXLLOIWHERD-UHFFFAOYSA-N
PubChem CID	12733940
Molecular Formula	C₁₇H₂₀FN₃O₃
Molecular Weight	333.36 g/mol
Exact Mass	333.15
IUPAC Name	methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILES	CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChI	InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3
InChIKey	MECQXLLOIWHERD-UHFFFAOYSA-N
XLogP	1.36
TPSA	63.57 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.36
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of MECQXLLOIWHERD-UHFFFAOYSA-N?

The IUPAC name of MECQXLLOIWHERD-UHFFFAOYSA-N (CID 12733940) is methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

What is the SMILES notation for MECQXLLOIWHERD-UHFFFAOYSA-N?

The canonical SMILES for MECQXLLOIWHERD-UHFFFAOYSA-N is CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21.

What is the InChIKey of MECQXLLOIWHERD-UHFFFAOYSA-N?

The InChIKey is MECQXLLOIWHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3.

What are the key properties of MECQXLLOIWHERD-UHFFFAOYSA-N?

MECQXLLOIWHERD-UHFFFAOYSA-N has a molecular weight of 333.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for MECQXLLOIWHERD-UHFFFAOYSA-N is sourced from PubChem (CID 12733940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 12733940 — identifiers, structure, computed properties (public domain)

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