15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide

C13H10FN7O — CID 54352156

IUPAC15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide
SMILESNC(=NO)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C13H10FN7O/c14-7-1-2-9-8(3-7)13-16-5-18-21(13)4-10-11(12(15)19-22)17-6-20(9)10/h1-3,5-6,22H,4H2,(H2,15,19)
InChIKeyUGNIEBYTOVICCD-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.73
Rot. Bonds1

About 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide

15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide (PubChem CID 54352156) has the molecular formula C13H10FN7O and a molecular weight of 299.27 g/mol. Its IUPAC name is 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide.

Molecular Properties

Compound Name15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide
PubChem CID54352156
Molecular FormulaC13H10FN7O
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide
SMILESNC(=NO)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C13H10FN7O/c14-7-1-2-9-8(3-7)13-16-5-18-21(13)4-10-11(12(15)19-22)17-6-20(9)10/h1-3,5-6,22H,4H2,(H2,15,19)
InChIKeyUGNIEBYTOVICCD-UHFFFAOYSA-N
XLogP0.73
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide?
The IUPAC name of 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide (CID 54352156) is 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide.
What is the SMILES notation for 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide?
The canonical SMILES for 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide is NC(=NO)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2.
What is the InChIKey of 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide?
The InChIKey is UGNIEBYTOVICCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN7O/c14-7-1-2-9-8(3-7)13-16-5-18-21(13)4-10-11(12(15)19-22)17-6-20(9)10/h1-3,5-6,22H,4H2,(H2,15,19).
What are the key properties of 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide?
15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide has a molecular weight of 299.27 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide is sourced from PubChem (CID 54352156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).