(16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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

C22H18FN5O3 — CID 118002817

IUPAC(16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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)OC2(CC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H18FN5O3/c1-11-15-8-13(23)3-4-14(15)19(29)22(5-6-22)31-21-18(16(9-24)28(2)27-21)12-7-17(30-11)20(25)26-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,25,26)/t11-/m1/s1
InChIKeyBGSARASBGMDTSR-LLVKDONJSA-N
MW419.42 g/mol
LogP3.32
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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 118002817) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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 CID118002817
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name(16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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)OC2(CC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H18FN5O3/c1-11-15-8-13(23)3-4-14(15)19(29)22(5-6-22)31-21-18(16(9-24)28(2)27-21)12-7-17(30-11)20(25)26-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,25,26)/t11-/m1/s1
InChIKeyBGSARASBGMDTSR-LLVKDONJSA-N
XLogP3.32
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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 118002817) is (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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)OC2(CC2)C(=O)c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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 BGSARASBGMDTSR-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-11-15-8-13(23)3-4-14(15)19(29)22(5-6-22)31-21-18(16(9-24)28(2)27-21)12-7-17(30-11)20(25)26-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,25,26)/t11-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-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-dimethyl-9-oxospiro[7,17-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 419.42 g/mol, XLogP of 3.32, 0 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-4,16-dimethyl-9-oxospiro[7,17-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 118002817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).