6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane

C17H23F2N5O3S — CID 90127822

IUPAC6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCS(=O)(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](/N=N/N)C3)C2C1
InChIInChI=1S/C17H23F2N5O3S/c1-28(25,26)23-6-10-7-24(16(10)8-23)12-5-15(21-22-20)17(27-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9H2,1H3,(H2,20,21)/t10?,12-,15+,16?,17-/m1/s1
InChIKeyBNSIMMBLPMAOSU-QGWQPQKZSA-N
MW415.47 g/mol
LogP1.06
Rot. Bonds4

About 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane

6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 90127822) has the molecular formula C17H23F2N5O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
PubChem CID90127822
Molecular FormulaC17H23F2N5O3S
Molecular Weight415.47 g/mol
Exact Mass415.15
IUPAC Name6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCS(=O)(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](/N=N/N)C3)C2C1
InChIInChI=1S/C17H23F2N5O3S/c1-28(25,26)23-6-10-7-24(16(10)8-23)12-5-15(21-22-20)17(27-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9H2,1H3,(H2,20,21)/t10?,12-,15+,16?,17-/m1/s1
InChIKeyBNSIMMBLPMAOSU-QGWQPQKZSA-N
XLogP1.06
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane (CID 90127822) is 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane is CS(=O)(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](/N=N/N)C3)C2C1.
What is the InChIKey of 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is BNSIMMBLPMAOSU-QGWQPQKZSA-N. The full InChI is InChI=1S/C17H23F2N5O3S/c1-28(25,26)23-6-10-7-24(16(10)8-23)12-5-15(21-22-20)17(27-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9H2,1H3,(H2,20,21)/t10?,12-,15+,16?,17-/m1/s1.
What are the key properties of 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane?
6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 415.47 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 90127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).