(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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

C20H19FN6O2 — CID 118002994

IUPAC(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)ON(C)Cc2ccc(F)cc21
InChIInChI=1S/C20H19FN6O2/c1-11-15-7-14(21)5-4-12(15)10-26(2)29-20-18(16(8-22)27(3)25-20)13-6-17(28-11)19(23)24-9-13/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1
InChIKeyBQWDDHQQZMIXCX-LLVKDONJSA-N
MW394.41 g/mol
LogP2.95
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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

(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 (PubChem CID 118002994) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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
PubChem CID118002994
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)ON(C)Cc2ccc(F)cc21
InChIInChI=1S/C20H19FN6O2/c1-11-15-7-14(21)5-4-12(15)10-26(2)29-20-18(16(8-22)27(3)25-20)13-6-17(28-11)19(23)24-9-13/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1
InChIKeyBQWDDHQQZMIXCX-LLVKDONJSA-N
XLogP2.95
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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?
The IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 118002994) is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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.
What is the SMILES notation for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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?
The canonical SMILES for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)ON(C)Cc2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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?
The InChIKey is BQWDDHQQZMIXCX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-15-7-14(21)5-4-12(15)10-26(2)29-20-18(16(8-22)27(3)25-20)13-6-17(28-11)19(23)24-9-13/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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?
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 has a molecular weight of 394.41 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-7,17-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 is sourced from PubChem (CID 118002994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).