[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C23H25F2N3O4 — CID 70280956

IUPAC[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNC12CCC(CC1)C1CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)CC12
InChIInChI=1S/C23H25F2N3O4/c24-16-7-13-19(28(12-1-2-12)10-17(21(13)29)32-22(30)31)18(25)20(16)27-8-14-11-3-5-23(26,6-4-11)15(14)9-27/h7,10-12,14-15H,1-6,8-9,26H2,(H,30,31)
InChIKeyLRQMLIWDTKKKQM-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.63
Rot. Bonds3

About [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70280956) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70280956
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESNC12CCC(CC1)C1CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)CC12
InChIInChI=1S/C23H25F2N3O4/c24-16-7-13-19(28(12-1-2-12)10-17(21(13)29)32-22(30)31)18(25)20(16)27-8-14-11-3-5-23(26,6-4-11)15(14)9-27/h7,10-12,14-15H,1-6,8-9,26H2,(H,30,31)
InChIKeyLRQMLIWDTKKKQM-UHFFFAOYSA-N
XLogP3.63
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[6-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-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 67756795
[7-[1-(aminomethyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757968
[7-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-7-propan-2-yl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67907202
[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
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[5-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70281130
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23219352
dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
CID 67880559
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109

Frequently Asked Questions

What is the IUPAC name of [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70280956) is [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is NC12CCC(CC1)C1CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)CC12.
What is the InChIKey of [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is LRQMLIWDTKKKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c24-16-7-13-19(28(12-1-2-12)10-17(21(13)29)32-22(30)31)18(25)20(16)27-8-14-11-3-5-23(26,6-4-11)15(14)9-27/h7,10-12,14-15H,1-6,8-9,26H2,(H,30,31).
What are the key properties of [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 445.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70280956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).