5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C17H18F2N2O3 — CID 20773338

IUPAC5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C17H18F2N2O3/c1-17(2,3)10-11(18)13(20)9-14(12(10)19)21(7-4-5-7)6-8(15(9)22)16(23)24/h6-7H,4-5,20H2,1-3H3,(H,23,24)
InChIKeyGGDFFIRGIYLRSP-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.19
Rot. Bonds2

About 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 20773338) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID20773338
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C17H18F2N2O3/c1-17(2,3)10-11(18)13(20)9-14(12(10)19)21(7-4-5-7)6-8(15(9)22)16(23)24/h6-7H,4-5,20H2,1-3H3,(H,23,24)
InChIKeyGGDFFIRGIYLRSP-UHFFFAOYSA-N
XLogP3.19
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562
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-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19106852
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-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 18648908
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 24753108

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 20773338) is 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GGDFFIRGIYLRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-17(2,3)10-11(18)13(20)9-14(12(10)19)21(7-4-5-7)6-8(15(9)22)16(23)24/h6-7H,4-5,20H2,1-3H3,(H,23,24).
What are the key properties of 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 20773338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).