[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate

C19H19FN6O3S — CID 140531744

IUPAC[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CN=[N+]=[N-])C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H19FN6O3S/c1-30(27,28)29-15(11-23-25-21)10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)24-26-22/h2-7,9,15,18-19H,8,10-11H2,1H3/t15-,18-,19+/m1/s1
InChIKeyOKSFOJDDBCSTFW-LZQZEXGQSA-N
MW430.47 g/mol
LogP4.91
Rot. Bonds7

About [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate

[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate (PubChem CID 140531744) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate
PubChem CID140531744
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CN=[N+]=[N-])C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H19FN6O3S/c1-30(27,28)29-15(11-23-25-21)10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)24-26-22/h2-7,9,15,18-19H,8,10-11H2,1H3/t15-,18-,19+/m1/s1
InChIKeyOKSFOJDDBCSTFW-LZQZEXGQSA-N
XLogP4.91
TPSA140.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate with MolForge

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Related Compounds

(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 160679533
2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde
CID 140531747
1-(13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-ol
CID 23597668
[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
CID 143335863
(2S,4S,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R,4S,6S)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2S,4R,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2R)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 158021896
[(4R)-7-azidohept-1-en-4-yl] methanesulfonate
CID 10944349
(2R,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene
CID 142248840
[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol
CID 143335812
(2S,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-one
CID 11289044
(2R,5S,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-amine
CID 11637744
(2R,5S,7R)-18-fluoro-5-methyl-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 59636100
(1S,2R)-1-azido-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 10826537

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate (CID 140531744) is [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H](CN=[N+]=[N-])C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate?
The InChIKey is OKSFOJDDBCSTFW-LZQZEXGQSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c1-30(27,28)29-15(11-23-25-21)10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)24-26-22/h2-7,9,15,18-19H,8,10-11H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate?
[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate has a molecular weight of 430.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate is sourced from PubChem (CID 140531744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).