5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C18H18F2N4O3 — CID 22417161

IUPAC5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC=Cn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNC4(CC4)C3)c(F)c21
InChIInChI=1S/C18H18F2N4O3/c1-2-23-7-9(17(26)27)16(25)10-13(21)11(19)15(12(20)14(10)23)24-6-5-22-18(8-24)3-4-18/h2,7,22H,1,3-6,8,21H2,(H,26,27)
InChIKeyMGQFFJDGNPVVAE-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.60
Rot. Bonds3

About 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22417161) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID22417161
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC=Cn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNC4(CC4)C3)c(F)c21
InChIInChI=1S/C18H18F2N4O3/c1-2-23-7-9(17(26)27)16(25)10-13(21)11(19)15(12(20)14(10)23)24-6-5-22-18(8-24)3-4-18/h2,7,22H,1,3-6,8,21H2,(H,26,27)
InChIKeyMGQFFJDGNPVVAE-UHFFFAOYSA-N
XLogP1.60
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 22417201
7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22417226
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 18412250
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139630501
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142626558

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 22417161) is 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is C=Cn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNC4(CC4)C3)c(F)c21.
What is the InChIKey of 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MGQFFJDGNPVVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-2-23-7-9(17(26)27)16(25)10-13(21)11(19)15(12(20)14(10)23)24-6-5-22-18(8-24)3-4-18/h2,7,22H,1,3-6,8,21H2,(H,26,27).
What are the key properties of 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22417161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).