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

C22H22FN7O2 — CID 89807886

IUPAC(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CN=C(C(=N4)O1)N)C#N)C(C)C)C
InChIInChI=1S/C22H22FN7O2/c1-11(2)30-18(8-24)19-16-9-26-20(25)21(27-16)32-12(3)15-7-13(23)5-6-14(15)22(31)29(4)10-17(19)28-30/h5-7,9,11-12H,10H2,1-4H3,(H2,25,26)/t12-/m1/s1
InChIKeyQQGQTPMUIRBJNA-GFCCVEGCSA-N
MW435.50 g/mol
LogP1.50
Rot. Bonds1

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

(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 89807886) has the molecular formula C22H22FN7O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID89807886
Molecular FormulaC22H22FN7O2
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CN=C(C(=N4)O1)N)C#N)C(C)C)C
InChIInChI=1S/C22H22FN7O2/c1-11(2)30-18(8-24)19-16-9-26-20(25)21(27-16)32-12(3)15-7-13(23)5-6-14(15)22(31)29(4)10-17(19)28-30/h5-7,9,11-12H,10H2,1-4H3,(H2,25,26)/t12-/m1/s1
InChIKeyQQGQTPMUIRBJNA-GFCCVEGCSA-N
XLogP1.50
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity745

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 89807886) is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CN=C(C(=N4)O1)N)C#N)C(C)C)C.
What is the InChIKey of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 QQGQTPMUIRBJNA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-11(2)30-18(8-24)19-16-9-26-20(25)21(27-16)32-12(3)15-7-13(23)5-6-14(15)22(31)29(4)10-17(19)28-30/h5-7,9,11-12H,10H2,1-4H3,(H2,25,26)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 435.50 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[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 89807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).