7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid

C22H24F3N3O4 — CID 91232080

IUPAC7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
SMILESNCC1C(F)C12CCCN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1OCF)C2
InChIInChI=1S/C22H24F3N3O4/c23-10-32-19-16-12(18(29)13(21(30)31)8-28(16)11-2-3-11)6-15(24)17(19)27-5-1-4-22(9-27)14(7-26)20(22)25/h6,8,11,14,20H,1-5,7,9-10,26H2,(H,30,31)
InChIKeyWNLVETWBRFLDBR-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.99
Rot. Bonds6

About 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid

7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid (PubChem CID 91232080) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
PubChem CID91232080
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
SMILESNCC1C(F)C12CCCN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1OCF)C2
InChIInChI=1S/C22H24F3N3O4/c23-10-32-19-16-12(18(29)13(21(30)31)8-28(16)11-2-3-11)6-15(24)17(19)27-5-1-4-22(9-27)14(7-26)20(22)25/h6,8,11,14,20H,1-5,7,9-10,26H2,(H,30,31)
InChIKeyWNLVETWBRFLDBR-UHFFFAOYSA-N
XLogP2.99
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67925413
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713315
7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713281
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311435
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988976
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301

Frequently Asked Questions

What is the IUPAC name of 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid (CID 91232080) is 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid is NCC1C(F)C12CCCN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1OCF)C2.
What is the InChIKey of 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WNLVETWBRFLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c23-10-32-19-16-12(18(29)13(21(30)31)8-28(16)11-2-3-11)6-15(24)17(19)27-5-1-4-22(9-27)14(7-26)20(22)25/h6,8,11,14,20H,1-5,7,9-10,26H2,(H,30,31).
What are the key properties of 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(aminomethyl)-2-fluoro-7-azaspiro[2.5]octan-7-yl]-1-cyclopropyl-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91232080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).