(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate

C13H10F2N2O4 — CID 70448131

IUPAC(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNc1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C13H10F2N2O4/c14-7-3-6-11(9(15)10(7)16)17(5-1-2-5)4-8(12(6)18)21-13(19)20/h3-5H,1-2,16H2,(H,19,20)
InChIKeyZXPDMNZDQFEHIO-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.25
Rot. Bonds2

About (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate

(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 70448131) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID70448131
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNc1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C13H10F2N2O4/c14-7-3-6-11(9(15)10(7)16)17(5-1-2-5)4-8(12(6)18)21-13(19)20/h3-5H,1-2,16H2,(H,19,20)
InChIKeyZXPDMNZDQFEHIO-UHFFFAOYSA-N
XLogP2.25
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
[7-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-7-propan-2-yl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67907202
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23219352

Frequently Asked Questions

What is the IUPAC name of (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate (CID 70448131) is (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate is Nc1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is ZXPDMNZDQFEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c14-7-3-6-11(9(15)10(7)16)17(5-1-2-5)4-8(12(6)18)21-13(19)20/h3-5H,1-2,16H2,(H,19,20).
What are the key properties of (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 296.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 70448131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).