[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate

C17H19FN4O5 — CID 67906277

IUPAC[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNc1c(F)c(N2CCC(N)C2)c(O)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C17H19FN4O5/c18-11-12(20)10-13(16(24)14(11)21-4-3-7(19)5-21)22(8-1-2-8)6-9(15(10)23)27-17(25)26/h6-8,24H,1-5,19-20H2,(H,25,26)
InChIKeyNJSSJUCHXUMSJR-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.36
Rot. Bonds3

About [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate

[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67906277) has the molecular formula C17H19FN4O5 and a molecular weight of 378.36 g/mol. Its IUPAC name is [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67906277
Molecular FormulaC17H19FN4O5
Molecular Weight378.36 g/mol
Exact Mass378.13
IUPAC Name[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNc1c(F)c(N2CCC(N)C2)c(O)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C17H19FN4O5/c18-11-12(20)10-13(16(24)14(11)21-4-3-7(19)5-21)22(8-1-2-8)6-9(15(10)23)27-17(25)26/h6-8,24H,1-5,19-20H2,(H,25,26)
InChIKeyNJSSJUCHXUMSJR-UHFFFAOYSA-N
XLogP1.36
TPSA144.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67801462
[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67553753
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845280
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845279
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845363
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
[5-amino-7-[(3R)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70099905
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 70352527

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67906277) is [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate is Nc1c(F)c(N2CCC(N)C2)c(O)c2c1c(=O)c(OC(=O)O)cn2C1CC1.
What is the InChIKey of [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is NJSSJUCHXUMSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O5/c18-11-12(20)10-13(16(24)14(11)21-4-3-7(19)5-21)22(8-1-2-8)6-9(15(10)23)27-17(25)26/h6-8,24H,1-5,19-20H2,(H,25,26).
What are the key properties of [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate?
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 378.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67906277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).