19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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

C22H20FN7O2 — CID 78158392

IUPAC19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN(C2CC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H20FN7O2/c1-11-15-7-12(23)3-6-14(15)22(31)30(13-4-5-13)10-17-19(18(8-24)29(2)28-17)16-9-26-20(25)21(27-16)32-11/h3,6-7,9,11,13H,4-5,10H2,1-2H3,(H2,25,26)
InChIKeyJAMUFSZHRAVIRL-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.73
Rot. Bonds1

About 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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

19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 78158392) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 Name19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 CID78158392
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN(C2CC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H20FN7O2/c1-11-15-7-12(23)3-6-14(15)22(31)30(13-4-5-13)10-17-19(18(8-24)29(2)28-17)16-9-26-20(25)21(27-16)32-11/h3,6-7,9,11,13H,4-5,10H2,1-2H3,(H2,25,26)
InChIKeyJAMUFSZHRAVIRL-UHFFFAOYSA-N
XLogP2.73
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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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19-Amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
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(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
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(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
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(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
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Frequently Asked Questions

What is the IUPAC name of 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 78158392) is 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN(C2CC2)C(=O)c2ccc(F)cc21.
What is the InChIKey of 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 JAMUFSZHRAVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-11-15-7-12(23)3-6-14(15)22(31)30(13-4-5-13)10-17-19(18(8-24)29(2)28-17)16-9-26-20(25)21(27-16)32-11/h3,6-7,9,11,13H,4-5,10H2,1-2H3,(H2,25,26).
What are the key properties of 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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?
19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 433.45 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-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 78158392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).