(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate

C23H16N2O2 — CID 45485440

IUPAC(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate
SMILESCC(=O)OC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21
InChIInChI=1S/C23H16N2O2/c1-15(26)27-23-20-9-5-8-17(13-24)19(20)10-11-22-21(23)12-18(14-25-22)16-6-3-2-4-7-16/h2-12,14,23H,1H3
InChIKeySFHJSWPMQVPBPY-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.76
Rot. Bonds2

About (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate

(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate (PubChem CID 45485440) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate.

Molecular Properties

Compound Name(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate
PubChem CID45485440
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate
SMILESCC(=O)OC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21
InChIInChI=1S/C23H16N2O2/c1-15(26)27-23-20-9-5-8-17(13-24)19(20)10-11-22-21(23)12-18(14-25-22)16-6-3-2-4-7-16/h2-12,14,23H,1H3
InChIKeySFHJSWPMQVPBPY-UHFFFAOYSA-N
XLogP4.76
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate?
The IUPAC name of (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate (CID 45485440) is (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate.
What is the SMILES notation for (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate?
The canonical SMILES for (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate is CC(=O)OC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21.
What is the InChIKey of (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate?
The InChIKey is SFHJSWPMQVPBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-15(26)27-23-20-9-5-8-17(13-24)19(20)10-11-22-21(23)12-18(14-25-22)16-6-3-2-4-7-16/h2-12,14,23H,1H3.
What are the key properties of (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate?
(12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate has a molecular weight of 352.39 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12-cyano-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl) acetate is sourced from PubChem (CID 45485440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).