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

C22H22FN7O — CID 123563948

IUPAC20-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
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C2CCC(c3ccc(F)cc31)N2C
InChIInChI=1S/C22H22FN7O/c1-11-14-8-12(23)4-5-13(14)16-6-7-17(29(16)2)20-19(18(9-24)30(3)28-20)15-10-26-21(25)22(27-15)31-11/h4-5,8,10-11,16-17H,6-7H2,1-3H3,(H2,25,26)
InChIKeyHDPHENUNUVMVLN-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.43
Rot. Bonds

About 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

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 (PubChem CID 123563948) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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
PubChem CID123563948
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name20-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
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C2CCC(c3ccc(F)cc31)N2C
InChIInChI=1S/C22H22FN7O/c1-11-14-8-12(23)4-5-13(14)16-6-7-17(29(16)2)20-19(18(9-24)30(3)28-20)15-10-26-21(25)22(27-15)31-11/h4-5,8,10-11,16-17H,6-7H2,1-3H3,(H2,25,26)
InChIKeyHDPHENUNUVMVLN-UHFFFAOYSA-N
XLogP3.43
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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
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
(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-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
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
(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
CID 159272382
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-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-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C2CCC(c3ccc(F)cc31)N2C.
What is the InChIKey of 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?
The InChIKey is HDPHENUNUVMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-11-14-8-12(23)4-5-13(14)16-6-7-17(29(16)2)20-19(18(9-24)30(3)28-20)15-10-26-21(25)22(27-15)31-11/h4-5,8,10-11,16-17H,6-7H2,1-3H3,(H2,25,26).
What are the key properties of 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?
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 has a molecular weight of 419.46 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123563948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).