(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

C22H25I3N6O4 — CID 159126531

IUPAC(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESIC(I)I.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2O.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H15N3O2.C7H9N3O2.CHI3/c15-8-12-6-7-13-9-16(12)14(18)17(13)19-10-11-4-2-1-3-5-11;8-3-5-1-2-6-4-9(5)7(11)10(6)12;2-1(3)4/h1-5,12-13H,6-7,9-10H2;5-6,12H,1-2,4H2;1H/t12-,13+;5-,6+;/m00./s1
InChIKeyKGIREMDFXGVITG-XWECNDQASA-N
MW818.19 g/mol
LogP4.65
Rot. Bonds3

About (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (PubChem CID 159126531) has the molecular formula C22H25I3N6O4 and a molecular weight of 818.19 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
PubChem CID159126531
Molecular FormulaC22H25I3N6O4
Molecular Weight818.19 g/mol
Exact Mass817.91
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESIC(I)I.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2O.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H15N3O2.C7H9N3O2.CHI3/c15-8-12-6-7-13-9-16(12)14(18)17(13)19-10-11-4-2-1-3-5-11;8-3-5-1-2-6-4-9(5)7(11)10(6)12;2-1(3)4/h1-5,12-13H,6-7,9-10H2;5-6,12H,1-2,4H2;1H/t12-,13+;5-,6+;/m00./s1
InChIKeyKGIREMDFXGVITG-XWECNDQASA-N
XLogP4.65
TPSA124.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.19
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (CID 159126531) is (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is IC(I)I.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2O.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The InChIKey is KGIREMDFXGVITG-XWECNDQASA-N. The full InChI is InChI=1S/C14H15N3O2.C7H9N3O2.CHI3/c15-8-12-6-7-13-9-16(12)14(18)17(13)19-10-11-4-2-1-3-5-11;8-3-5-1-2-6-4-9(5)7(11)10(6)12;2-1(3)4/h1-5,12-13H,6-7,9-10H2;5-6,12H,1-2,4H2;1H/t12-,13+;5-,6+;/m00./s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile has a molecular weight of 818.19 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is sourced from PubChem (CID 159126531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).