5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C19H22ClFN4O3 — CID 139625009

IUPAC5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1(C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N
InChIInChI=1S/C19H22ClFN4O3/c1-19(2)7-24(6-10(19)22)16-12(20)15-11(14(23)13(16)21)17(26)9(18(27)28)5-25(15)8-3-4-8/h5,8,10H,3-4,6-7,22-23H2,1-2H3,(H,27,28)
InChIKeyWJFGGXYKBDOQFS-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.58
Rot. Bonds3

About 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 139625009) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID139625009
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC Name5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1(C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N
InChIInChI=1S/C19H22ClFN4O3/c1-19(2)7-24(6-10(19)22)16-12(20)15-11(14(23)13(16)21)17(26)9(18(27)28)5-25(15)8-3-4-8/h5,8,10H,3-4,6-7,22-23H2,1-2H3,(H,27,28)
InChIKeyWJFGGXYKBDOQFS-UHFFFAOYSA-N
XLogP2.58
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-7-[(4R)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10524326
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19820623
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139630501
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138699029
5-amino-7-[(5R,9R)-9-amino-1-oxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139788186

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 139625009) is 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC1(C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N.
What is the InChIKey of 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WJFGGXYKBDOQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3/c1-19(2)7-24(6-10(19)22)16-12(20)15-11(14(23)13(16)21)17(26)9(18(27)28)5-25(15)8-3-4-8/h5,8,10H,3-4,6-7,22-23H2,1-2H3,(H,27,28).
What are the key properties of 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.86 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139625009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).