8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C20H22ClFN4O5 — CID 143167297

IUPAC8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C20H22ClFN4O5/c21-16-17-12(19(28)13(10-23-17)20(29)30)9-14(22)18(16)26-3-1-24(2-4-26)11-15(27)25-5-7-31-8-6-25/h9-10H,1-8,11H2,(H,23,28)(H,29,30)
InChIKeyLOTYZJGTWDITIC-UHFFFAOYSA-N
MW452.87 g/mol
LogP1.00
Rot. Bonds4

About 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 143167297) has the molecular formula C20H22ClFN4O5 and a molecular weight of 452.87 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID143167297
Molecular FormulaC20H22ClFN4O5
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C20H22ClFN4O5/c21-16-17-12(19(28)13(10-23-17)20(29)30)9-14(22)18(16)26-3-1-24(2-4-26)11-15(27)25-5-7-31-8-6-25/h9-10H,1-8,11H2,(H,23,28)(H,29,30)
InChIKeyLOTYZJGTWDITIC-UHFFFAOYSA-N
XLogP1.00
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane
CID 143167286
7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 143430661
CID 87579220
CID 87579220
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 5107860
7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid
CID 11141790
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one
CID 171999903
2-[4-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78840802
5-benzamido-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 46363252
6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 18382367
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 143167297) is 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is LOTYZJGTWDITIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O5/c21-16-17-12(19(28)13(10-23-17)20(29)30)9-14(22)18(16)26-3-1-24(2-4-26)11-15(27)25-5-7-31-8-6-25/h9-10H,1-8,11H2,(H,23,28)(H,29,30).
What are the key properties of 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 452.87 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 143167297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).