[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate

C21H17F2N3O5 — CID 67919967

IUPAC[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
SMILESNC1C[C@H]2COc3c(c(F)cc4c(=O)c(OC(=O)O)cn(-c5ccc(F)cc5)c34)N2C1
InChIInChI=1S/C21H17F2N3O5/c22-10-1-3-12(4-2-10)26-8-16(31-21(28)29)19(27)14-6-15(23)18-20(17(14)26)30-9-13-5-11(24)7-25(13)18/h1-4,6,8,11,13H,5,7,9,24H2,(H,28,29)/t11?,13-/m0/s1
InChIKeyARDFAZUJLFUZSJ-YUZLPWPTSA-N
MW429.38 g/mol
LogP2.62
Rot. Bonds2

About [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate

[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate (PubChem CID 67919967) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
PubChem CID67919967
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
SMILESNC1C[C@H]2COc3c(c(F)cc4c(=O)c(OC(=O)O)cn(-c5ccc(F)cc5)c34)N2C1
InChIInChI=1S/C21H17F2N3O5/c22-10-1-3-12(4-2-10)26-8-16(31-21(28)29)19(27)14-6-15(23)18-20(17(14)26)30-9-13-5-11(24)7-25(13)18/h1-4,6,8,11,13H,5,7,9,24H2,(H,28,29)/t11?,13-/m0/s1
InChIKeyARDFAZUJLFUZSJ-YUZLPWPTSA-N
XLogP2.62
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate with MolForge

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Related Compounds

[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70434629
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
(4R)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 143890883
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
(2S)-6-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 10450350
(4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 162207228
[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67902622
[3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid
CID 87876599
[7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877668

Frequently Asked Questions

What is the IUPAC name of [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate?
The IUPAC name of [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate (CID 67919967) is [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate.
What is the SMILES notation for [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate?
The canonical SMILES for [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate is NC1C[C@H]2COc3c(c(F)cc4c(=O)c(OC(=O)O)cn(-c5ccc(F)cc5)c34)N2C1.
What is the InChIKey of [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate?
The InChIKey is ARDFAZUJLFUZSJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c22-10-1-3-12(4-2-10)26-8-16(31-21(28)29)19(27)14-6-15(23)18-20(17(14)26)30-9-13-5-11(24)7-25(13)18/h1-4,6,8,11,13H,5,7,9,24H2,(H,28,29)/t11?,13-/m0/s1.
What are the key properties of [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate?
[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate has a molecular weight of 429.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate is sourced from PubChem (CID 67919967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).