(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C21H21FN6O2 — CID 118002836

IUPAC(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCN(C)Oc2ccc(F)cc21
InChIInChI=1S/C21H21FN6O2/c1-12-15-9-14(22)4-5-18(15)30-27(2)7-6-16-20(17(10-23)28(3)26-16)13-8-19(29-12)21(24)25-11-13/h4-5,8-9,11-12H,6-7H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyHYCWGHCDBBZFEX-GFCCVEGCSA-N
MW408.44 g/mol
LogP3.00
Rot. Bonds

About (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 118002836) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID118002836
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCN(C)Oc2ccc(F)cc21
InChIInChI=1S/C21H21FN6O2/c1-12-15-9-14(22)4-5-18(15)30-27(2)7-6-16-20(17(10-23)28(3)26-16)13-8-19(29-12)21(24)25-11-13/h4-5,8-9,11-12H,6-7H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyHYCWGHCDBBZFEX-GFCCVEGCSA-N
XLogP3.00
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]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-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 118002836) is (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]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-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]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)CCN(C)Oc2ccc(F)cc21.
What is the InChIKey of (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is HYCWGHCDBBZFEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-12-15-9-14(22)4-5-18(15)30-27(2)7-6-16-20(17(10-23)28(3)26-16)13-8-19(29-12)21(24)25-11-13/h4-5,8-9,11-12H,6-7H2,1-3H3,(H2,24,25)/t12-/m1/s1.
What are the key properties of (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
(17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 408.44 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-14-fluoro-4,9,17-trimethyl-10,18-dioxa-4,5,9,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 118002836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).