7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C19H23FN2O7 — CID 59822007

IUPAC7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCOCCOCCC(=O)O)cc21
InChIInChI=1S/C19H23FN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-14(20)15(10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27)
InChIKeyKCOPCYWUPDEWHP-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.78
Rot. Bonds12

About 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 59822007) has the molecular formula C19H23FN2O7 and a molecular weight of 410.40 g/mol. Its IUPAC name is 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID59822007
Molecular FormulaC19H23FN2O7
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCOCCOCCC(=O)O)cc21
InChIInChI=1S/C19H23FN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-14(20)15(10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27)
InChIKeyKCOPCYWUPDEWHP-UHFFFAOYSA-N
XLogP1.78
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 53376795
1-ethyl-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)ethylamino]quinoline-3-carboxylic acid
CID 170455415
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 59821957
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428
2-(2-aminoethoxy)ethanol;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 158247032
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 139765993

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 59822007) is 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCOCCOCCC(=O)O)cc21.
What is the InChIKey of 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KCOPCYWUPDEWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-14(20)15(10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59822007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).