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

C22H26FN3O5 — CID 70474122

IUPAC[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC(=O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C22H26FN3O5/c1-13-11-25(8-7-24(13)6-5-14(2)27)19-10-18-16(9-17(19)23)21(28)20(31-22(29)30)12-26(18)15-3-4-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeyVQKYKTDYHXIGAV-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.02
Rot. Bonds6

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

[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70474122) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70474122
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC(=O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C22H26FN3O5/c1-13-11-25(8-7-24(13)6-5-14(2)27)19-10-18-16(9-17(19)23)21(28)20(31-22(29)30)12-26(18)15-3-4-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeyVQKYKTDYHXIGAV-UHFFFAOYSA-N
XLogP3.02
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

[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
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-propylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 13326823
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[1-cyclopropyl-6-fluoro-7-(4-formyl-2,5-dimethylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88671062
[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67836883
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
CID 70448920

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70474122) is [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is CC(=O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C.
What is the InChIKey of [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is VQKYKTDYHXIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-13-11-25(8-7-24(13)6-5-14(2)27)19-10-18-16(9-17(19)23)21(28)20(31-22(29)30)12-26(18)15-3-4-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,29,30).
What are the key properties of [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 431.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70474122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).