7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C20H22F2N4O4 — CID 57282807

IUPAC7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C20H22F2N4O4/c1-9(23)19(28)24-10-4-5-25(7-10)17-14(21)6-12-16(15(17)22)26(11-2-3-11)8-13(18(12)27)20(29)30/h6,8-11H,2-5,7,23H2,1H3,(H,24,28)(H,29,30)/t9-,10+/m1/s1
InChIKeyOHHCYXUPIYDPGY-ZJUUUORDSA-N
MW420.42 g/mol
LogP1.35
Rot. Bonds5

About 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 57282807) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID57282807
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C20H22F2N4O4/c1-9(23)19(28)24-10-4-5-25(7-10)17-14(21)6-12-16(15(17)22)26(11-2-3-11)8-13(18(12)27)20(29)30/h6,8-11H,2-5,7,23H2,1H3,(H,24,28)(H,29,30)/t9-,10+/m1/s1
InChIKeyOHHCYXUPIYDPGY-ZJUUUORDSA-N
XLogP1.35
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67837321
7-[(3R)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555537
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 58914455
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine
CID 175107345
1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11797495
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
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 57282807) is 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is C[C@@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.
What is the InChIKey of 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OHHCYXUPIYDPGY-ZJUUUORDSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-9(23)19(28)24-10-4-5-25(7-10)17-14(21)6-12-16(15(17)22)26(11-2-3-11)8-13(18(12)27)20(29)30/h6,8-11H,2-5,7,23H2,1H3,(H,24,28)(H,29,30)/t9-,10+/m1/s1.
What are the key properties of 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57282807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).