[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C21H24F3N3O4 — CID 70419614

IUPAC[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCN1CCC2(CCN(c3c(F)c(F)c4c(=O)c(OC(=O)O)cn(CC)c4c3F)C2)C1
InChIInChI=1S/C21H24F3N3O4/c1-3-25-7-5-21(10-25)6-8-27(11-21)18-15(23)14(22)13-17(16(18)24)26(4-2)9-12(19(13)28)31-20(29)30/h9H,3-8,10-11H2,1-2H3,(H,29,30)
InChIKeyACJCEJDNOUNMKN-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.42
Rot. Bonds4

About [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70419614) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70419614
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCN1CCC2(CCN(c3c(F)c(F)c4c(=O)c(OC(=O)O)cn(CC)c4c3F)C2)C1
InChIInChI=1S/C21H24F3N3O4/c1-3-25-7-5-21(10-25)6-8-27(11-21)18-15(23)14(22)13-17(16(18)24)26(4-2)9-12(19(13)28)31-20(29)30/h9H,3-8,10-11H2,1-2H3,(H,29,30)
InChIKeyACJCEJDNOUNMKN-UHFFFAOYSA-N
XLogP3.42
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70354424
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 22364250
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70419614) is [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CCN1CCC2(CCN(c3c(F)c(F)c4c(=O)c(OC(=O)O)cn(CC)c4c3F)C2)C1.
What is the InChIKey of [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is ACJCEJDNOUNMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-3-25-7-5-21(10-25)6-8-27(11-21)18-15(23)14(22)13-17(16(18)24)26(4-2)9-12(19(13)28)31-20(29)30/h9H,3-8,10-11H2,1-2H3,(H,29,30).
What are the key properties of [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 439.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70419614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).