18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile

C22H23FN8O — CID 146477006

IUPAC18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile
SMILESCCCCN1c2cc(F)ccc2C(=O)N(C)Cc2nn(C)c(C#N)c2-c2cnc(N)c1n2
InChIInChI=1S/C22H23FN8O/c1-4-5-8-31-17-9-13(23)6-7-14(17)22(32)29(2)12-16-19(18(10-24)30(3)28-16)15-11-26-20(25)21(31)27-15/h6-7,9,11H,4-5,8,12H2,1-3H3,(H2,25,26)
InChIKeyNXZPJITUQHRHFB-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.99
Rot. Bonds3

About 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile

18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile (PubChem CID 146477006) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile.

Molecular Properties

Compound Name18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile
PubChem CID146477006
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile
SMILESCCCCN1c2cc(F)ccc2C(=O)N(C)Cc2nn(C)c(C#N)c2-c2cnc(N)c1n2
InChIInChI=1S/C22H23FN8O/c1-4-5-8-31-17-9-13(23)6-7-14(17)22(32)29(2)12-16-19(18(10-24)30(3)28-16)15-11-26-20(25)21(31)27-15/h6-7,9,11H,4-5,8,12H2,1-3H3,(H2,25,26)
InChIKeyNXZPJITUQHRHFB-UHFFFAOYSA-N
XLogP2.99
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile?
The IUPAC name of 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile (CID 146477006) is 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile.
What is the SMILES notation for 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile?
The canonical SMILES for 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile is CCCCN1c2cc(F)ccc2C(=O)N(C)Cc2nn(C)c(C#N)c2-c2cnc(N)c1n2.
What is the InChIKey of 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile?
The InChIKey is NXZPJITUQHRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-4-5-8-31-17-9-13(23)6-7-14(17)22(32)29(2)12-16-19(18(10-24)30(3)28-16)15-11-26-20(25)21(31)27-15/h6-7,9,11H,4-5,8,12H2,1-3H3,(H2,25,26).
What are the key properties of 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile?
18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile is sourced from PubChem (CID 146477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).