(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C22H22FN7O — CID 118002964

IUPAC(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C22H22FN7O/c1-12-16-8-14(23)5-6-15(16)22(26-2)29(3)11-17-20(18(9-24)30(4)28-17)13-7-19(31-12)21(25)27-10-13/h5-8,10,12H,11H2,1-4H3,(H2,25,27)/b26-22-/t12-/m1/s1
InChIKeyZVNTXCQFHWRHGG-RNTGRQFMSA-N
MW419.46 g/mol
LogP3.04
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 118002964) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID118002964
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C22H22FN7O/c1-12-16-8-14(23)5-6-15(16)22(26-2)29(3)11-17-20(18(9-24)30(4)28-17)13-7-19(31-12)21(25)27-10-13/h5-8,10,12H,11H2,1-4H3,(H2,25,27)/b26-22-/t12-/m1/s1
InChIKeyZVNTXCQFHWRHGG-RNTGRQFMSA-N
XLogP3.04
TPSA105.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 118002964) is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is C/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is ZVNTXCQFHWRHGG-RNTGRQFMSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-12-16-8-14(23)5-6-15(16)22(26-2)29(3)11-17-20(18(9-24)30(4)28-17)13-7-19(31-12)21(25)27-10-13/h5-8,10,12H,11H2,1-4H3,(H2,25,27)/b26-22-/t12-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-methylimino-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 118002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).