18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide

C21H21FN6O2 — CID 123156314

IUPAC18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide
SMILES[H]/N=C1\CN(C)C(=O)c2ccc(F)cc2OC(C)c2cc(cnc2N)C1/C(C#N)=N/C
InChIInChI=1S/C21H21FN6O2/c1-11-15-6-12(9-27-20(15)25)19(17(8-23)26-2)16(24)10-28(3)21(29)14-5-4-13(22)7-18(14)30-11/h4-7,9,11,19,24H,10H2,1-3H3,(H2,25,27)/b24-16+,26-17+
InChIKeyXIQUWFPCTNKQLV-SVOBVALRSA-N
MW408.44 g/mol
LogP2.73
Rot. Bonds1

About 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide

18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide (PubChem CID 123156314) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide.

Molecular Properties

Compound Name18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide
PubChem CID123156314
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide
SMILES[H]/N=C1\CN(C)C(=O)c2ccc(F)cc2OC(C)c2cc(cnc2N)C1/C(C#N)=N/C
InChIInChI=1S/C21H21FN6O2/c1-11-15-6-12(9-27-20(15)25)19(17(8-23)26-2)16(24)10-28(3)21(29)14-5-4-13(22)7-18(14)30-11/h4-7,9,11,19,24H,10H2,1-3H3,(H2,25,27)/b24-16+,26-17+
InChIKeyXIQUWFPCTNKQLV-SVOBVALRSA-N
XLogP2.73
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide?
The IUPAC name of 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide (CID 123156314) is 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide.
What is the SMILES notation for 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide?
The canonical SMILES for 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide is [H]/N=C1\CN(C)C(=O)c2ccc(F)cc2OC(C)c2cc(cnc2N)C1/C(C#N)=N/C.
What is the InChIKey of 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide?
The InChIKey is XIQUWFPCTNKQLV-SVOBVALRSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-11-15-6-12(9-27-20(15)25)19(17(8-23)26-2)16(24)10-28(3)21(29)14-5-4-13(22)7-18(14)30-11/h4-7,9,11,19,24H,10H2,1-3H3,(H2,25,27)/b24-16+,26-17+.
What are the key properties of 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide?
18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide has a molecular weight of 408.44 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-6-fluoro-13-imino-N,2,11-trimethyl-10-oxo-3-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carboximidoyl cyanide is sourced from PubChem (CID 123156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).