21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

C22H20FN5O3 — CID 123160314

IUPAC21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OC2CC(C2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN5O3/c1-11-16-6-13(23)3-4-18(16)30-14-7-15(8-14)31-22-20(17(9-24)28(2)27-22)12-5-19(29-11)21(25)26-10-12/h3-6,10-11,14-15H,7-8H2,1-2H3,(H2,25,26)
InChIKeyKXOZRAMZEPLFKM-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.52
Rot. Bonds

About 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (PubChem CID 123160314) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.

Molecular Properties

Compound Name21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
PubChem CID123160314
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OC2CC(C2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN5O3/c1-11-16-6-13(23)3-4-18(16)30-14-7-15(8-14)31-22-20(17(9-24)28(2)27-22)12-5-19(29-11)21(25)26-10-12/h3-6,10-11,14-15H,7-8H2,1-2H3,(H2,25,26)
InChIKeyKXOZRAMZEPLFKM-UHFFFAOYSA-N
XLogP3.52
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile with MolForge

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Related Compounds

22-amino-16-fluoro-4,19-dimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.18,11.02,6.013,18]hexacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
CID 123253192
19-amino-13-fluoro-4,8,16-trimethyl-7-oxo-9,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123165339
19-amino-8-ethyl-13-fluoro-4,16-dimethyl-9-oxo-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-3-carbonitrile
CID 123474735
(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
(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
CID 122434356
(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
19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 137090800
(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
CID 122434371
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
CID 118003043
(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002900
(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

Frequently Asked Questions

What is the IUPAC name of 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The IUPAC name of 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (CID 123160314) is 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.
What is the SMILES notation for 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The canonical SMILES for 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OC2CC(C2)Oc2ccc(F)cc21.
What is the InChIKey of 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The InChIKey is KXOZRAMZEPLFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-11-16-6-13(23)3-4-18(16)30-14-7-15(8-14)31-22-20(17(9-24)28(2)27-22)12-5-19(29-11)21(25)26-10-12/h3-6,10-11,14-15H,7-8H2,1-2H3,(H2,25,26).
What are the key properties of 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile has a molecular weight of 421.43 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is sourced from PubChem (CID 123160314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).