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

C23H25F2N3O4 — CID 70204660

IUPACprop-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
SMILESC=CCOC(=O)c1cn(C2CC2)c2c(F)c(N3CC4CCOC4(CN)C3)c(F)cc2c1=O
InChIInChI=1S/C23H25F2N3O4/c1-2-6-31-22(30)16-10-28(14-3-4-14)19-15(21(16)29)8-17(24)20(18(19)25)27-9-13-5-7-32-23(13,11-26)12-27/h2,8,10,13-14H,1,3-7,9,11-12,26H2
InChIKeyKMDAOWNCWAOTAB-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.51
Rot. Bonds6

About 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

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 (PubChem CID 70204660) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID70204660
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameprop-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
SMILESC=CCOC(=O)c1cn(C2CC2)c2c(F)c(N3CC4CCOC4(CN)C3)c(F)cc2c1=O
InChIInChI=1S/C23H25F2N3O4/c1-2-6-31-22(30)16-10-28(14-3-4-14)19-15(21(16)29)8-17(24)20(18(19)25)27-9-13-5-7-32-23(13,11-26)12-27/h2,8,10,13-14H,1,3-7,9,11-12,26H2
InChIKeyKMDAOWNCWAOTAB-UHFFFAOYSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
ethyl 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 70205919
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]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67794470
[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
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
[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
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 70204380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1cn(C2CC2)c2c(F)c(N3CC4CCOC4(CN)C3)c(F)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is KMDAOWNCWAOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-2-6-31-22(30)16-10-28(14-3-4-14)19-15(21(16)29)8-17(24)20(18(19)25)27-9-13-5-7-32-23(13,11-26)12-27/h2,8,10,13-14H,1,3-7,9,11-12,26H2.
What are the key properties of 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?
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 has a molecular weight of 445.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70204660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).