[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate

C20H17F2N3O5 — CID 67757356

IUPAC[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCOCC4)c(F)c32)cc1
InChIInChI=1S/C20H17F2N3O5/c21-14-9-13-17(16(22)18(14)24-5-7-29-8-6-24)25(12-3-1-11(23)2-4-12)10-15(19(13)26)30-20(27)28/h1-4,9-10H,5-8,23H2,(H,27,28)
InChIKeyRCUWFQYHXABZOK-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.74
Rot. Bonds3

About [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate

[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67757356) has the molecular formula C20H17F2N3O5 and a molecular weight of 417.37 g/mol. Its IUPAC name is [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67757356
Molecular FormulaC20H17F2N3O5
Molecular Weight417.37 g/mol
Exact Mass417.11
IUPAC Name[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCOCC4)c(F)c32)cc1
InChIInChI=1S/C20H17F2N3O5/c21-14-9-13-17(16(22)18(14)24-5-7-29-8-6-24)25(12-3-1-11(23)2-4-12)10-15(19(13)26)30-20(27)28/h1-4,9-10H,5-8,23H2,(H,27,28)
InChIKeyRCUWFQYHXABZOK-UHFFFAOYSA-N
XLogP2.74
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70434629
[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902303
1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 134088732
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
CID 67919967
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67757356) is [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate is Nc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCOCC4)c(F)c32)cc1.
What is the InChIKey of [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is RCUWFQYHXABZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5/c21-14-9-13-17(16(22)18(14)24-5-7-29-8-6-24)25(12-3-1-11(23)2-4-12)10-15(19(13)26)30-20(27)28/h1-4,9-10H,5-8,23H2,(H,27,28).
What are the key properties of [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 417.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).