4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile

C31H36N2O — CID 123508103

IUPAC4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3CCC4C(C3)C3CCCC5OC6CCCCC6N4C53)c2)cc1
InChIInChI=1S/C31H36N2O/c32-19-20-11-13-21(14-12-20)22-5-3-6-23(17-22)24-15-16-27-26(18-24)25-7-4-10-30-31(25)33(27)28-8-1-2-9-29(28)34-30/h3,5-6,11-14,17,24-31H,1-2,4,7-10,15-16,18H2
InChIKeyFPKSCRAYXTUYCY-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.67
Rot. Bonds2

About 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile

4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile (PubChem CID 123508103) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile
PubChem CID123508103
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3CCC4C(C3)C3CCCC5OC6CCCCC6N4C53)c2)cc1
InChIInChI=1S/C31H36N2O/c32-19-20-11-13-21(14-12-20)22-5-3-6-23(17-22)24-15-16-27-26(18-24)25-7-4-10-30-31(25)33(27)28-8-1-2-9-29(28)34-30/h3,5-6,11-14,17,24-31H,1-2,4,7-10,15-16,18H2
InChIKeyFPKSCRAYXTUYCY-UHFFFAOYSA-N
XLogP6.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile (CID 123508103) is 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3CCC4C(C3)C3CCCC5OC6CCCCC6N4C53)c2)cc1.
What is the InChIKey of 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile?
The InChIKey is FPKSCRAYXTUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c32-19-20-11-13-21(14-12-20)22-5-3-6-23(17-22)24-15-16-27-26(18-24)25-7-4-10-30-31(25)33(27)28-8-1-2-9-29(28)34-30/h3,5-6,11-14,17,24-31H,1-2,4,7-10,15-16,18H2.
What are the key properties of 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile?
4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile has a molecular weight of 452.64 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 123508103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).