20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile

C22H22FN7O3 — CID 123393130

IUPAC20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CN(C)C2)Oc2ccc(F)cc21
InChIInChI=1S/C22H22FN7O3/c1-12-14-6-13(23)4-5-17(14)33-22(9-29(2)10-22)11-31-20-18(16(7-24)30(3)28-20)15-8-26-19(25)21(27-15)32-12/h4-6,8,12H,9-11H2,1-3H3,(H2,25,26)
InChIKeyIOPLKUCAKPUKGV-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.07
Rot. Bonds

About 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile

20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile (PubChem CID 123393130) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile.

Molecular Properties

Compound Name20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile
PubChem CID123393130
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CN(C)C2)Oc2ccc(F)cc21
InChIInChI=1S/C22H22FN7O3/c1-12-14-6-13(23)4-5-17(14)33-22(9-29(2)10-22)11-31-20-18(16(7-24)30(3)28-20)15-8-26-19(25)21(27-15)32-12/h4-6,8,12H,9-11H2,1-3H3,(H2,25,26)
InChIKeyIOPLKUCAKPUKGV-UHFFFAOYSA-N
XLogP2.07
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile?
The IUPAC name of 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile (CID 123393130) is 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile.
What is the SMILES notation for 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile?
The canonical SMILES for 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CN(C)C2)Oc2ccc(F)cc21.
What is the InChIKey of 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile?
The InChIKey is IOPLKUCAKPUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-12-14-6-13(23)4-5-17(14)33-22(9-29(2)10-22)11-31-20-18(16(7-24)30(3)28-20)15-8-26-19(25)21(27-15)32-12/h4-6,8,12H,9-11H2,1-3H3,(H2,25,26).
What are the key properties of 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile?
20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile has a molecular weight of 451.46 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 123393130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).