[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

C17H17FN2O5 — CID 70354332

IUPAC[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCC(O)C3)c(F)cc2c1=O
InChIInChI=1S/C17H17FN2O5/c18-12-5-11-13(6-14(12)19-4-3-10(21)7-19)20(9-1-2-9)8-15(16(11)22)25-17(23)24/h5-6,8-10,21H,1-4,7H2,(H,23,24)
InChIKeyOKMHEOACTHQSAV-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.10
Rot. Bonds3

About [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70354332) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70354332
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCC(O)C3)c(F)cc2c1=O
InChIInChI=1S/C17H17FN2O5/c18-12-5-11-13(6-14(12)19-4-3-10(21)7-19)20(9-1-2-9)8-15(16(11)22)25-17(23)24/h5-6,8-10,21H,1-4,7H2,(H,23,24)
InChIKeyOKMHEOACTHQSAV-UHFFFAOYSA-N
XLogP2.10
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
CID 70448920
[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67836883
[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70463064

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70354332) is [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2cc(N3CCC(O)C3)c(F)cc2c1=O.
What is the InChIKey of [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is OKMHEOACTHQSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c18-12-5-11-13(6-14(12)19-4-3-10(21)7-19)20(9-1-2-9)8-15(16(11)22)25-17(23)24/h5-6,8-10,21H,1-4,7H2,(H,23,24).
What are the key properties of [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 348.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70354332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).