[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

C20H21ClF3N3O5 — CID 67794470

IUPAC[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCl.NCC12CN(c3c(F)cc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)CC1CCO2
InChIInChI=1S/C20H20F3N3O5.ClH/c21-11-4-13(11)26-6-14(31-19(28)29)18(27)10-3-12(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,11,13H,1-2,4-5,7-8,24H2,(H,28,29);1H/t9?,11-,13+,20?;/m0./s1
InChIKeyIHXKOSQOICIAFR-RBPMJYAHSA-N
MW475.85 g/mol
LogP2.60
Rot. Bonds4

About [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (PubChem CID 67794470) has the molecular formula C20H21ClF3N3O5 and a molecular weight of 475.85 g/mol. Its IUPAC name is [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
PubChem CID67794470
Molecular FormulaC20H21ClF3N3O5
Molecular Weight475.85 g/mol
Exact Mass475.11
IUPAC Name[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCl.NCC12CN(c3c(F)cc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)CC1CCO2
InChIInChI=1S/C20H20F3N3O5.ClH/c21-11-4-13(11)26-6-14(31-19(28)29)18(27)10-3-12(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,11,13H,1-2,4-5,7-8,24H2,(H,28,29);1H/t9?,11-,13+,20?;/m0./s1
InChIKeyIHXKOSQOICIAFR-RBPMJYAHSA-N
XLogP2.60
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride with MolForge

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Related Compounds

7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67805941
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70109366
[7-[6a-(ethylaminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70112309
[6-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-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;hydrochloride
CID 70111154
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate;hydrochloride
CID 67796044
prop-2-enyl 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 70204660
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 54341473
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67726948
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-5-methyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70109985
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70345693
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109

Frequently Asked Questions

What is the IUPAC name of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (CID 67794470) is [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is Cl.NCC12CN(c3c(F)cc4c(=O)c(OC(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)CC1CCO2.
What is the InChIKey of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The InChIKey is IHXKOSQOICIAFR-RBPMJYAHSA-N. The full InChI is InChI=1S/C20H20F3N3O5.ClH/c21-11-4-13(11)26-6-14(31-19(28)29)18(27)10-3-12(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,11,13H,1-2,4-5,7-8,24H2,(H,28,29);1H/t9?,11-,13+,20?;/m0./s1.
What are the key properties of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride has a molecular weight of 475.85 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 67794470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).