(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C22H20FN5O — CID 118002826

IUPAC(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CC2CC2c2ccc(F)cc21
InChIInChI=1S/C22H20FN5O/c1-11-16-8-14(23)3-4-15(16)17-5-12(17)6-18-21(19(9-24)28(2)27-18)13-7-20(29-11)22(25)26-10-13/h3-4,7-8,10-12,17H,5-6H2,1-2H3,(H2,25,26)/t11-,12?,17?/m1/s1
InChIKeyXYJXNAQPXDUDSN-ZBFVHZJFSA-N
MW389.43 g/mol
LogP3.87
Rot. Bonds

About (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 118002826) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID118002826
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CC2CC2c2ccc(F)cc21
InChIInChI=1S/C22H20FN5O/c1-11-16-8-14(23)3-4-15(16)17-5-12(17)6-18-21(19(9-24)28(2)27-18)13-7-20(29-11)22(25)26-10-13/h3-4,7-8,10-12,17H,5-6H2,1-2H3,(H2,25,26)/t11-,12?,17?/m1/s1
InChIKeyXYJXNAQPXDUDSN-ZBFVHZJFSA-N
XLogP3.87
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 118002826) is (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is C[C@H]1Oc2cc(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-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is XYJXNAQPXDUDSN-ZBFVHZJFSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-11-16-8-14(23)3-4-15(16)17-5-12(17)6-18-21(19(9-24)28(2)27-18)13-7-20(29-11)22(25)26-10-13/h3-4,7-8,10-12,17H,5-6H2,1-2H3,(H2,25,26)/t11-,12?,17?/m1/s1.
What are the key properties of (17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 6 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-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 118002826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).