5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid

C19H19F3N4O3 — CID 18412250

IUPAC5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(N2CCC3(CC3N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1F
InChIInChI=1S/C19H19F3N4O3/c20-8-3-9(8)26-5-7(18(28)29)17(27)11-14(24)12(21)16(13(22)15(11)26)25-2-1-19(6-25)4-10(19)23/h5,8-10H,1-4,6,23-24H2,(H,28,29)
InChIKeyDIUPITHGVGOROF-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.77
Rot. Bonds3

About 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid

5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 18412250) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID18412250
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(N2CCC3(CC3N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1F
InChIInChI=1S/C19H19F3N4O3/c20-8-3-9(8)26-5-7(18(28)29)17(27)11-14(24)12(21)16(13(22)15(11)26)25-2-1-19(6-25)4-10(19)23/h5,8-10H,1-4,6,23-24H2,(H,28,29)
InChIKeyDIUPITHGVGOROF-UHFFFAOYSA-N
XLogP1.77
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142626558
7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 70250928
5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69138165
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-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69364037
5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 18427798
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69138245
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-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
CID 139630487
5-amino-7-[(4R)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10524326
5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139625009

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(N2CCC3(CC3N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1F.
What is the InChIKey of 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DIUPITHGVGOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-8-3-9(8)26-5-7(18(28)29)17(27)11-14(24)12(21)16(13(22)15(11)26)25-2-1-19(6-25)4-10(19)23/h5,8-10H,1-4,6,23-24H2,(H,28,29).
What are the key properties of 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid?
5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).