7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine

C20H24F33N3O3 — CID 159013020

IUPAC7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine
SMILESCC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C[C@H]1N.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C20H24FN3O3.16F2/c1-3-11-7-23(9-16(11)22)18-10(2)17-13(6-15(18)21)19(25)14(20(26)27)8-24(17)12-4-5-12;16*1-2/h6,8,11-12,16H,3-5,7,9,22H2,1-2H3,(H,26,27);;;;;;;;;;;;;;;;/t11-,16+;;;;;;;;;;;;;;;;/m0................/s1
InChIKeyJSSWLDPFGCSYGF-DJGQEMKJSA-N
MW981.36 g/mol
LogP16.10
Rot. Bonds4

About 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine

7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine (PubChem CID 159013020) has the molecular formula C20H24F33N3O3 and a molecular weight of 981.36 g/mol. Its IUPAC name is 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine.

Molecular Properties

Compound Name7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine
PubChem CID159013020
Molecular FormulaC20H24F33N3O3
Molecular Weight981.36 g/mol
Exact Mass981.13
IUPAC Name7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine
SMILESCC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C[C@H]1N.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C20H24FN3O3.16F2/c1-3-11-7-23(9-16(11)22)18-10(2)17-13(6-15(18)21)19(25)14(20(26)27)8-24(17)12-4-5-12;16*1-2/h6,8,11-12,16H,3-5,7,9,22H2,1-2H3,(H,26,27);;;;;;;;;;;;;;;;/t11-,16+;;;;;;;;;;;;;;;;/m0................/s1
InChIKeyJSSWLDPFGCSYGF-DJGQEMKJSA-N
XLogP16.10
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.36
LogP ≤ 516.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine with MolForge

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Launch Full Analysis

Related Compounds

7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587
1-cyclopropyl-6-fluoro-7-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11749619
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143016185
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11773899
1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11710485
7-[3-[[acetyl(ethyl)amino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15622515
1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11165600
7-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70394805
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
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-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine?
The IUPAC name of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine (CID 159013020) is 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine.
What is the SMILES notation for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine?
The canonical SMILES for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine is CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C[C@H]1N.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.
What is the InChIKey of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine?
The InChIKey is JSSWLDPFGCSYGF-DJGQEMKJSA-N. The full InChI is InChI=1S/C20H24FN3O3.16F2/c1-3-11-7-23(9-16(11)22)18-10(2)17-13(6-15(18)21)19(25)14(20(26)27)8-24(17)12-4-5-12;16*1-2/h6,8,11-12,16H,3-5,7,9,22H2,1-2H3,(H,26,27);;;;;;;;;;;;;;;;/t11-,16+;;;;;;;;;;;;;;;;/m0................/s1.
What are the key properties of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine?
7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine has a molecular weight of 981.36 g/mol, XLogP of 16.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine is sourced from PubChem (CID 159013020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).