2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C11H8FN5O — CID 91429812

IUPAC2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILES[N-]=[N+]=NCC1Cc2c(F)cnc3ccc(=O)n1c23
InChIInChI=1S/C11H8FN5O/c12-8-5-14-9-1-2-10(18)17-6(4-15-16-13)3-7(8)11(9)17/h1-2,5-6H,3-4H2
InChIKeyHPUOJZAIQDJYFM-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.94
Rot. Bonds2

About 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 91429812) has the molecular formula C11H8FN5O and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID91429812
Molecular FormulaC11H8FN5O
Molecular Weight245.22 g/mol
Exact Mass245.07
IUPAC Name2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILES[N-]=[N+]=NCC1Cc2c(F)cnc3ccc(=O)n1c23
InChIInChI=1S/C11H8FN5O/c12-8-5-14-9-1-2-10(18)17-6(4-15-16-13)3-7(8)11(9)17/h1-2,5-6H,3-4H2
InChIKeyHPUOJZAIQDJYFM-UHFFFAOYSA-N
XLogP1.94
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 91429812) is 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is [N-]=[N+]=NCC1Cc2c(F)cnc3ccc(=O)n1c23.
What is the InChIKey of 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is HPUOJZAIQDJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O/c12-8-5-14-9-1-2-10(18)17-6(4-15-16-13)3-7(8)11(9)17/h1-2,5-6H,3-4H2.
What are the key properties of 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 245.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 91429812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).