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

C20H21ClF3N3O4 — CID 67805941

IUPAC7-[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
SMILESCl.NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5F)c4c3F)CC1CCO2
InChIInChI=1S/C20H20F3N3O4.ClH/c21-12-4-14(12)26-6-11(19(28)29)18(27)10-3-13(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,12,14H,1-2,4-5,7-8,24H2,(H,28,29);1H
InChIKeyZHRAEUINJWBXLI-UHFFFAOYSA-N
MW459.85 g/mol
LogP2.24
Rot. Bonds4

About 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

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 (PubChem CID 67805941) has the molecular formula C20H21ClF3N3O4 and a molecular weight of 459.85 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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[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
PubChem CID67805941
Molecular FormulaC20H21ClF3N3O4
Molecular Weight459.85 g/mol
Exact Mass459.12
IUPAC Name7-[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
SMILESCl.NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5F)c4c3F)CC1CCO2
InChIInChI=1S/C20H20F3N3O4.ClH/c21-12-4-14(12)26-6-11(19(28)29)18(27)10-3-13(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,12,14H,1-2,4-5,7-8,24H2,(H,28,29);1H
InChIKeyZHRAEUINJWBXLI-UHFFFAOYSA-N
XLogP2.24
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67794470
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
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
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-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988976
7-[3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19960966
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
[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-[(3aS,6aR)-3a-amino-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69173834
7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15603972
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6-fluoro-4-oxo-1-(1,2,5-thiadiazol-3-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70205691

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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 67805941) is 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.
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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride is Cl.NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5F)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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is ZHRAEUINJWBXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4.ClH/c21-12-4-14(12)26-6-11(19(28)29)18(27)10-3-13(22)17(15(23)16(10)26)25-5-9-1-2-30-20(9,7-24)8-25;/h3,6,9,12,14H,1-2,4-5,7-8,24H2,(H,28,29);1H.
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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
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 has a molecular weight of 459.85 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67805941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).