(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

C21H19FN6O — CID 118003106

IUPAC(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2CC2c2ccc(F)cc21
InChIInChI=1S/C21H19FN6O/c1-10-14-7-12(22)3-4-13(14)15-5-11(15)6-16-19(18(8-23)28(2)27-16)17-9-25-20(24)21(26-17)29-10/h3-4,7,9-11,15H,5-6H2,1-2H3,(H2,24,25)/t10-,11?,15?/m1/s1
InChIKeyGTPAIMRJDAEHQA-RWWNRMGGSA-N
MW390.42 g/mol
LogP3.27
Rot. Bonds

About (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

(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 (PubChem CID 118003106) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118003106
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name(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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2CC2c2ccc(F)cc21
InChIInChI=1S/C21H19FN6O/c1-10-14-7-12(22)3-4-13(14)15-5-11(15)6-16-19(18(8-23)28(2)27-16)17-9-25-20(24)21(26-17)29-10/h3-4,7,9-11,15H,5-6H2,1-2H3,(H2,24,25)/t10-,11?,15?/m1/s1
InChIKeyGTPAIMRJDAEHQA-RWWNRMGGSA-N
XLogP3.27
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CC2CC2c2ccc(F)cc21.
What is the InChIKey of (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?
The InChIKey is GTPAIMRJDAEHQA-RWWNRMGGSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-10-14-7-12(22)3-4-13(14)15-5-11(15)6-16-19(18(8-23)28(2)27-16)17-9-25-20(24)21(26-17)29-10/h3-4,7,9-11,15H,5-6H2,1-2H3,(H2,24,25)/t10-,11?,15?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.42 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118003106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).