[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

C22H26F2N4O5 — CID 70099905

IUPAC[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
SMILESCOc1c(N2CC[C@H](CNC3CC3)C2)c(F)c(N)c2c(=O)c(OC(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C22H26F2N4O5/c1-32-21-18-15(20(29)14(33-22(30)31)9-28(18)13-6-12(13)23)17(25)16(24)19(21)27-5-4-10(8-27)7-26-11-2-3-11/h9-13,26H,2-8,25H2,1H3,(H,30,31)/t10-,12+,13-/m1/s1
InChIKeyXRMMCGJUHQLIAR-KGYLQXTDSA-N
MW464.47 g/mol
LogP2.65
Rot. Bonds7

About [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

[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 (PubChem CID 70099905) has the molecular formula C22H26F2N4O5 and a molecular weight of 464.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70099905
Molecular FormulaC22H26F2N4O5
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name[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
SMILESCOc1c(N2CC[C@H](CNC3CC3)C2)c(F)c(N)c2c(=O)c(OC(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C22H26F2N4O5/c1-32-21-18-15(20(29)14(33-22(30)31)9-28(18)13-6-12(13)23)17(25)16(24)19(21)27-5-4-10(8-27)7-26-11-2-3-11/h9-13,26H,2-8,25H2,1H3,(H,30,31)/t10-,12+,13-/m1/s1
InChIKeyXRMMCGJUHQLIAR-KGYLQXTDSA-N
XLogP2.65
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66705166
[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
3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
CID 54221242
5-amino-1-cyclopropyl-7-[(3R)-3-[(1R)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54429777
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69383683

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1c(N2CC[C@H](CNC3CC3)C2)c(F)c(N)c2c(=O)c(OC(=O)O)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of [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?
The InChIKey is XRMMCGJUHQLIAR-KGYLQXTDSA-N. The full InChI is InChI=1S/C22H26F2N4O5/c1-32-21-18-15(20(29)14(33-22(30)31)9-28(18)13-6-12(13)23)17(25)16(24)19(21)27-5-4-10(8-27)7-26-11-2-3-11/h9-13,26H,2-8,25H2,1H3,(H,30,31)/t10-,12+,13-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 464.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70099905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).