7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid

C18H20FN3O3S — CID 10690991

IUPAC7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
SMILESCSc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C18H20FN3O3S/c1-26-17-14-11(6-13(19)15(17)21-5-4-9(20)7-21)16(23)12(18(24)25)8-22(14)10-2-3-10/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeyQFYIOZQQIRYIFE-VIFPVBQESA-N
MW377.44 g/mol
LogP2.43
Rot. Bonds4

About 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid

7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 10690991) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
PubChem CID10690991
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
SMILESCSc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C18H20FN3O3S/c1-26-17-14-11(6-13(19)15(17)21-5-4-9(20)7-21)16(23)12(18(24)25)8-22(14)10-2-3-10/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeyQFYIOZQQIRYIFE-VIFPVBQESA-N
XLogP2.43
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
CID 150042610
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
(2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170194549
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid (CID 10690991) is 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid is CSc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QFYIOZQQIRYIFE-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-26-17-14-11(6-13(19)15(17)21-5-4-9(20)7-21)16(23)12(18(24)25)8-22(14)10-2-3-10/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/t9-/m0/s1.
What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).