(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

C22H21FN6O3 — CID 144822857

IUPAC(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CCC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H21FN6O3/c1-12-14-8-13(23)4-5-17(14)32-22(6-3-7-22)11-30-20-18(16(9-24)29(2)28-20)15-10-26-19(25)21(27-15)31-12/h4-5,8,10,12H,3,6-7,11H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyQEBPNEAEMBYVCQ-GFCCVEGCSA-N
MW436.45 g/mol
LogP3.30
Rot. Bonds

About (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

(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 (PubChem CID 144822857) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144822857
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CCC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H21FN6O3/c1-12-14-8-13(23)4-5-17(14)32-22(6-3-7-22)11-30-20-18(16(9-24)29(2)28-20)15-10-26-19(25)21(27-15)31-12/h4-5,8,10,12H,3,6-7,11H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyQEBPNEAEMBYVCQ-GFCCVEGCSA-N
XLogP3.30
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)OCC2(CCC2)Oc2ccc(F)cc21.
What is the InChIKey of (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?
The InChIKey is QEBPNEAEMBYVCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-12-14-8-13(23)4-5-17(14)32-22(6-3-7-22)11-30-20-18(16(9-24)29(2)28-20)15-10-26-19(25)21(27-15)31-12/h4-5,8,10,12H,3,6-7,11H2,1-2H3,(H2,25,26)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.45 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144822857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).