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

C21H21FN8O — CID 118003069

IUPAC(16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N(C)C)=N/c2ccc(F)cc21
InChIInChI=1S/C21H21FN8O/c1-11-13-7-12(22)5-6-14(13)26-18(29(2)3)8-15-19(17(9-23)30(4)28-15)16-10-25-20(24)21(27-16)31-11/h5-7,10-11H,8H2,1-4H3,(H2,24,25)/b26-18-/t11-/m1/s1
InChIKeyXHDLFAFJYVIMGF-ZMFAXNIGSA-N
MW420.45 g/mol
LogP2.76
Rot. Bonds

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

(16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (PubChem CID 118003069) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
PubChem CID118003069
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name(16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N(C)C)=N/c2ccc(F)cc21
InChIInChI=1S/C21H21FN8O/c1-11-13-7-12(22)5-6-14(13)26-18(29(2)3)8-15-19(17(9-23)30(4)28-15)16-10-25-20(24)21(27-16)31-11/h5-7,10-11H,8H2,1-4H3,(H2,24,25)/b26-18-/t11-/m1/s1
InChIKeyXHDLFAFJYVIMGF-ZMFAXNIGSA-N
XLogP2.76
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (CID 118003069) is (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N(C)C)=N/c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The InChIKey is XHDLFAFJYVIMGF-ZMFAXNIGSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-11-13-7-12(22)5-6-14(13)26-18(29(2)3)8-15-19(17(9-23)30(4)28-15)16-10-25-20(24)21(27-16)31-11/h5-7,10-11H,8H2,1-4H3,(H2,24,25)/b26-18-/t11-/m1/s1.
What are the key properties of (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
(16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile has a molecular weight of 420.45 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is sourced from PubChem (CID 118003069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).