1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid

C21H23FN2O4 — CID 145481933

IUPAC1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3F)c12
InChIInChI=1S/C21H23FN2O4/c1-11-8-23(10-21(11)5-6-21)15-4-3-12-17(19(15)28-2)24(16-7-14(16)22)9-13(18(12)25)20(26)27/h3-4,9,11,14,16H,5-8,10H2,1-2H3,(H,26,27)
InChIKeyAFQDINBREVQZTN-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.23
Rot. Bonds4

About 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid

1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 145481933) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID145481933
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3F)c12
InChIInChI=1S/C21H23FN2O4/c1-11-8-23(10-21(11)5-6-21)15-4-3-12-17(19(15)28-2)24(16-7-14(16)22)9-13(18(12)25)20(26)27/h3-4,9,11,14,16H,5-8,10H2,1-2H3,(H,26,27)
InChIKeyAFQDINBREVQZTN-UHFFFAOYSA-N
XLogP3.23
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
CID 145481931
7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 10138233
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
7-[(3S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 134692782
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
7-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69059595
7-[(1R,5S,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67490864
diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 156731669
bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate
CID 46218332
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 58882369
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 59306531

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 145481933) is 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3F)c12.
What is the InChIKey of 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AFQDINBREVQZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-11-8-23(10-21(11)5-6-21)15-4-3-12-17(19(15)28-2)24(16-7-14(16)22)9-13(18(12)25)20(26)27/h3-4,9,11,14,16H,5-8,10H2,1-2H3,(H,26,27).
What are the key properties of 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid?
1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 386.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 145481933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).