19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile

C22H19FN6O3 — CID 123298157

IUPAC19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2(COC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H19FN6O3/c1-11-14-5-12(23)3-4-13(14)19(30)22(9-31-10-22)6-15-18(17(7-24)29(2)28-15)16-8-26-20(25)21(27-16)32-11/h3-5,8,11H,6,9-10H2,1-2H3,(H2,25,26)
InChIKeyGUPRYBGYKOANRY-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.37
Rot. Bonds

About 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile

19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile (PubChem CID 123298157) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
PubChem CID123298157
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2(COC2)C(=O)c2ccc(F)cc21
InChIInChI=1S/C22H19FN6O3/c1-11-14-5-12(23)3-4-13(14)19(30)22(9-31-10-22)6-15-18(17(7-24)29(2)28-15)16-8-26-20(25)21(27-16)32-11/h3-5,8,11H,6,9-10H2,1-2H3,(H2,25,26)
InChIKeyGUPRYBGYKOANRY-UHFFFAOYSA-N
XLogP2.37
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile with MolForge

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Related Compounds

(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,1'-cyclobutane]-3-carbonitrile
CID 122434397
(17R)-20-amino-14-fluoro-4,17-dimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile
CID 144822756
(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 118003106
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 123486918
22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane
CID 144822667
20-amino-14-fluoro-4,17,24-trimethyl-18-oxa-4,5,21,23,24-pentazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 123563948
(17R)-20-amino-14-fluoro-4,17-dimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclobutane]-3-carbonitrile
CID 144822857
20-amino-14-fluoro-1',4,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-azetidine]-3-carbonitrile
CID 123393130
(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
19-amino-8-(dimethylamino)-13-fluoro-4,16-dimethyl-17-oxa-4,5,7,9,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 137051617
(19R)-22-amino-16-fluoro-4,9,19-trimethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002866
22-amino-16-fluoro-4,9,9,19-tetramethyl-10-oxo-20-oxa-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;ethane
CID 144822668

Frequently Asked Questions

What is the IUPAC name of 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The IUPAC name of 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile (CID 123298157) is 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The canonical SMILES for 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2(COC2)C(=O)c2ccc(F)cc21.
What is the InChIKey of 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The InChIKey is GUPRYBGYKOANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-11-14-5-12(23)3-4-13(14)19(30)22(9-31-10-22)6-15-18(17(7-24)29(2)28-15)16-8-26-20(25)21(27-16)32-11/h3-5,8,11H,6,9-10H2,1-2H3,(H2,25,26).
What are the key properties of 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile has a molecular weight of 434.43 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 123298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).