(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile

C22H20FN5O2 — CID 118003017

IUPAC(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CC2(CC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN5O2/c1-12-15-8-14(23)3-4-18(15)30-22(5-6-22)9-16-20(17(10-24)28(2)27-16)13-7-19(29-12)21(25)26-11-13/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyRYJIKWIYJYCTSQ-GFCCVEGCSA-N
MW405.43 g/mol
LogP3.68
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile

(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile (PubChem CID 118003017) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
PubChem CID118003017
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CC2(CC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN5O2/c1-12-15-8-14(23)3-4-18(15)30-22(5-6-22)9-16-20(17(10-24)28(2)27-16)13-7-19(29-12)21(25)26-11-13/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyRYJIKWIYJYCTSQ-GFCCVEGCSA-N
XLogP3.68
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile (CID 118003017) is (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CC2(CC2)Oc2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile?
The InChIKey is RYJIKWIYJYCTSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-12-15-8-14(23)3-4-18(15)30-22(5-6-22)9-16-20(17(10-24)28(2)27-16)13-7-19(29-12)21(25)26-11-13/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H2,25,26)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile?
(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile has a molecular weight of 405.43 g/mol, XLogP of 3.68, 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-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile is sourced from PubChem (CID 118003017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).