(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

C22H21FN6O3 — CID 144822756

IUPAC(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC2(COC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H21FN6O3/c1-12-14-7-13(23)3-4-18(14)32-22(10-30-11-22)6-5-15-19(17(8-24)29(2)28-15)16-9-26-20(25)21(27-16)31-12/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyRFLPRJQQFJIDRQ-GFCCVEGCSA-N
MW436.45 g/mol
LogP2.70
Rot. Bonds

About (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

(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 (PubChem CID 144822756) 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[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.

Molecular Properties

Compound Name(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
PubChem CID144822756
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC2(COC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H21FN6O3/c1-12-14-7-13(23)3-4-18(14)32-22(10-30-11-22)6-5-15-19(17(8-24)29(2)28-15)16-9-26-20(25)21(27-16)31-12/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H2,25,26)/t12-/m1/s1
InChIKeyRFLPRJQQFJIDRQ-GFCCVEGCSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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
(17R)-20-amino-4,14,17-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-9,1'-cyclopropane]-3-carbonitrile
CID 122434443
(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
(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
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
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
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
(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[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 158734899
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC2(COC2)Oc2ccc(F)cc21.
What is the InChIKey of (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?
The InChIKey is RFLPRJQQFJIDRQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-12-14-7-13(23)3-4-18(14)32-22(10-30-11-22)6-5-15-19(17(8-24)29(2)28-15)16-9-26-20(25)21(27-16)31-12/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H2,25,26)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.45 g/mol, XLogP of 2.70, 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[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 is sourced from PubChem (CID 144822756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).