[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C20H15F4N3O4 — CID 67902303

IUPAC[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1(N)CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1
InChIInChI=1S/C20H15F4N3O4/c1-20(25)7-26(8-20)17-12(23)5-10-16(15(17)24)27(6-14(18(10)28)31-19(29)30)13-3-2-9(21)4-11(13)22/h2-6H,7-8,25H2,1H3,(H,29,30)
InChIKeyOJFYLLAXBXWCHI-UHFFFAOYSA-N
MW437.35 g/mol
LogP3.14
Rot. Bonds3

About [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67902303) has the molecular formula C20H15F4N3O4 and a molecular weight of 437.35 g/mol. Its IUPAC name is [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67902303
Molecular FormulaC20H15F4N3O4
Molecular Weight437.35 g/mol
Exact Mass437.10
IUPAC Name[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1(N)CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1
InChIInChI=1S/C20H15F4N3O4/c1-20(25)7-26(8-20)17-12(23)5-10-16(15(17)24)27(6-14(18(10)28)31-19(29)30)13-3-2-9(21)4-11(13)22/h2-6H,7-8,25H2,1H3,(H,29,30)
InChIKeyOJFYLLAXBXWCHI-UHFFFAOYSA-N
XLogP3.14
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374421
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[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
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15518476
[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957585
7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139765661
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325

Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67902303) is [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CC1(N)CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1.
What is the InChIKey of [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is OJFYLLAXBXWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O4/c1-20(25)7-26(8-20)17-12(23)5-10-16(15(17)24)27(6-14(18(10)28)31-19(29)30)13-3-2-9(21)4-11(13)22/h2-6H,7-8,25H2,1H3,(H,29,30).
What are the key properties of [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 437.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67902303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).