12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide

C22H22FN9O — CID 137152873

IUPAC12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide
SMILESC=C1/N=C(C(/N)=N/C)\OC(C)c2cc(F)ccc2N2N=CC=CC2Nc2nn(C)c(C#N)c21
InChIInChI=1S/C22H22FN9O/c1-12-19-17(11-24)31(4)30-21(19)29-18-6-5-9-27-32(18)16-8-7-14(23)10-15(16)13(2)33-22(28-12)20(25)26-3/h5-10,13,18H,1H2,2-4H3,(H2,25,26)(H,29,30)/b28-22-
InChIKeyGKJLKLCJUAMSQZ-SLMZUGIISA-N
MW447.48 g/mol
LogP2.68
Rot. Bonds1

About 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide

12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide (PubChem CID 137152873) has the molecular formula C22H22FN9O and a molecular weight of 447.48 g/mol. Its IUPAC name is 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide.

Molecular Properties

Compound Name12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide
PubChem CID137152873
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide
SMILESC=C1/N=C(C(/N)=N/C)\OC(C)c2cc(F)ccc2N2N=CC=CC2Nc2nn(C)c(C#N)c21
InChIInChI=1S/C22H22FN9O/c1-12-19-17(11-24)31(4)30-21(19)29-18-6-5-9-27-32(18)16-8-7-14(23)10-15(16)13(2)33-22(28-12)20(25)26-3/h5-10,13,18H,1H2,2-4H3,(H2,25,26)(H,29,30)/b28-22-
InChIKeyGKJLKLCJUAMSQZ-SLMZUGIISA-N
XLogP2.68
TPSA129.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide?
The IUPAC name of 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide (CID 137152873) is 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide.
What is the SMILES notation for 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide?
The canonical SMILES for 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide is C=C1/N=C(C(/N)=N/C)\OC(C)c2cc(F)ccc2N2N=CC=CC2Nc2nn(C)c(C#N)c21.
What is the InChIKey of 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide?
The InChIKey is GKJLKLCJUAMSQZ-SLMZUGIISA-N. The full InChI is InChI=1S/C22H22FN9O/c1-12-19-17(11-24)31(4)30-21(19)29-18-6-5-9-27-32(18)16-8-7-14(23)10-15(16)13(2)33-22(28-12)20(25)26-3/h5-10,13,18H,1H2,2-4H3,(H2,25,26)(H,29,30)/b28-22-.
What are the key properties of 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide?
12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide has a molecular weight of 447.48 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide is sourced from PubChem (CID 137152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).