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

C21H26FN3O4 — CID 67836883

IUPAC[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCN(C)CC1(C)CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)C1
InChIInChI=1S/C21H26FN3O4/c1-21(11-23(2)3)6-7-24(12-21)17-9-16-14(8-15(17)22)19(26)18(29-20(27)28)10-25(16)13-4-5-13/h8-10,13H,4-7,11-12H2,1-3H3,(H,27,28)
InChIKeyQFTWSIZXGQHOFM-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.31
Rot. Bonds5

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

[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67836883) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67836883
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCN(C)CC1(C)CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)C1
InChIInChI=1S/C21H26FN3O4/c1-21(11-23(2)3)6-7-24(12-21)17-9-16-14(8-15(17)22)19(26)18(29-20(27)28)10-25(16)13-4-5-13/h8-10,13H,4-7,11-12H2,1-3H3,(H,27,28)
InChIKeyQFTWSIZXGQHOFM-UHFFFAOYSA-N
XLogP3.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[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-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 151921030
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 67837659
7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555517

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67836883) is [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CN(C)CC1(C)CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)C1.
What is the InChIKey of [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is QFTWSIZXGQHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-21(11-23(2)3)6-7-24(12-21)17-9-16-14(8-15(17)22)19(26)18(29-20(27)28)10-25(16)13-4-5-13/h8-10,13H,4-7,11-12H2,1-3H3,(H,27,28).
What are the key properties of [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 403.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67836883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).