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

C20H21F2N3O3 — CID 142830903

IUPAC7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C[C@@H]2C[C@@H]2F)CC12CC2
InChIInChI=1S/C20H21F2N3O3/c21-13-3-10(13)6-24-7-12(19(27)28)18(26)11-4-14(22)16(5-15(11)24)25-8-17(23)20(9-25)1-2-20/h4-5,7,10,13,17H,1-3,6,8-9,23H2,(H,27,28)/t10-,13-,17+/m0/s1
InChIKeyXJTUKWZCBKEZQB-SIMVJXQJSA-N
MW389.40 g/mol
LogP2.12
Rot. Bonds4

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

7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 142830903) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID142830903
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C[C@@H]2C[C@@H]2F)CC12CC2
InChIInChI=1S/C20H21F2N3O3/c21-13-3-10(13)6-24-7-12(19(27)28)18(26)11-4-14(22)16(5-15(11)24)25-8-17(23)20(9-25)1-2-20/h4-5,7,10,13,17H,1-3,6,8-9,23H2,(H,27,28)/t10-,13-,17+/m0/s1
InChIKeyXJTUKWZCBKEZQB-SIMVJXQJSA-N
XLogP2.12
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 151921030
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10358569
7-[(4R)-4-amino-3,3-diethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139625060
7-(8-amino-6-azaspiro[3.4]octan-6-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 22417198
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-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid
CID 175830800
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 67881057
7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-1-ethenyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 139707120
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636874

Frequently Asked Questions

What is the IUPAC name of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 142830903) is 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid is N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C[C@@H]2C[C@@H]2F)CC12CC2.
What is the InChIKey of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XJTUKWZCBKEZQB-SIMVJXQJSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c21-13-3-10(13)6-24-7-12(19(27)28)18(26)11-4-14(22)16(5-15(11)24)25-8-17(23)20(9-25)1-2-20/h4-5,7,10,13,17H,1-3,6,8-9,23H2,(H,27,28)/t10-,13-,17+/m0/s1.
What are the key properties of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid?
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142830903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).