19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C20H22FN9O — CID 137051617

IUPAC19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)NC(N(C)C)Nc2ccc(F)cc21
InChIInChI=1S/C20H22FN9O/c1-10-12-7-11(21)5-6-13(12)26-20(29(2)3)27-18-16(15(8-22)30(4)28-18)14-9-24-17(23)19(25-14)31-10/h5-7,9-10,20,26H,1-4H3,(H2,23,24)(H,27,28)
InChIKeyVGYNZGVMNGBHBL-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.29
Rot. Bonds1

About 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 137051617) has the molecular formula C20H22FN9O and a molecular weight of 423.46 g/mol. Its IUPAC name is 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID137051617
Molecular FormulaC20H22FN9O
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)NC(N(C)C)Nc2ccc(F)cc21
InChIInChI=1S/C20H22FN9O/c1-10-12-7-11(21)5-6-13(12)26-20(29(2)3)27-18-16(15(8-22)30(4)28-18)14-9-24-17(23)19(25-14)31-10/h5-7,9-10,20,26H,1-4H3,(H2,23,24)(H,27,28)
InChIKeyVGYNZGVMNGBHBL-UHFFFAOYSA-N
XLogP2.29
TPSA129.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 137051617) is 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)NC(N(C)C)Nc2ccc(F)cc21.
What is the InChIKey of 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is VGYNZGVMNGBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN9O/c1-10-12-7-11(21)5-6-13(12)26-20(29(2)3)27-18-16(15(8-22)30(4)28-18)14-9-24-17(23)19(25-14)31-10/h5-7,9-10,20,26H,1-4H3,(H2,23,24)(H,27,28).
What are the key properties of 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 423.46 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 137051617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).