(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C13H17N7O4 — CID 146657538

IUPAC(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)OC(CN=[N+]=[N-])C3
InChIInChI=1S/C13H17N7O4/c1-7-3-10-9(6-19(7)13(22)23)11-12(21)18(2)24-8(4-15-17-14)5-20(11)16-10/h7-8H,3-6H2,1-2H3,(H,22,23)/t7-,8?/m1/s1
InChIKeyIVYLKDBYGYLQQV-GVHYBUMESA-N
MW335.32 g/mol
LogP1.00
Rot. Bonds2

About (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 146657538) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID146657538
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)OC(CN=[N+]=[N-])C3
InChIInChI=1S/C13H17N7O4/c1-7-3-10-9(6-19(7)13(22)23)11-12(21)18(2)24-8(4-15-17-14)5-20(11)16-10/h7-8H,3-6H2,1-2H3,(H,22,23)/t7-,8?/m1/s1
InChIKeyIVYLKDBYGYLQQV-GVHYBUMESA-N
XLogP1.00
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 146657538) is (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)OC(CN=[N+]=[N-])C3.
What is the InChIKey of (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is IVYLKDBYGYLQQV-GVHYBUMESA-N. The full InChI is InChI=1S/C13H17N7O4/c1-7-3-10-9(6-19(7)13(22)23)11-12(21)18(2)24-8(4-15-17-14)5-20(11)16-10/h7-8H,3-6H2,1-2H3,(H,22,23)/t7-,8?/m1/s1.
What are the key properties of (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
(5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11-(azidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 146657538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).