3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile

C37H40N2O — CID 123697482

IUPAC3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cccc(C3CC4OC5CCCCC5N5C6CCCCC6C(C3)C45)c2)c1
InChIInChI=1S/C37H40N2O/c38-23-24-17-28(25-9-2-1-3-10-25)20-29(18-24)26-11-8-12-27(19-26)30-21-32-31-13-4-5-14-33(31)39-34-15-6-7-16-35(34)40-36(22-30)37(32)39/h1-3,8-12,17-20,30-37H,4-7,13-16,21-22H2
InChIKeyZYORCNWOFSHWJC-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.34
Rot. Bonds3

About 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile

3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile (PubChem CID 123697482) has the molecular formula C37H40N2O and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile.

Molecular Properties

Compound Name3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile
PubChem CID123697482
Molecular FormulaC37H40N2O
Molecular Weight528.74 g/mol
Exact Mass528.31
IUPAC Name3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cccc(C3CC4OC5CCCCC5N5C6CCCCC6C(C3)C45)c2)c1
InChIInChI=1S/C37H40N2O/c38-23-24-17-28(25-9-2-1-3-10-25)20-29(18-24)26-11-8-12-27(19-26)30-21-32-31-13-4-5-14-33(31)39-34-15-6-7-16-35(34)40-36(22-30)37(32)39/h1-3,8-12,17-20,30-37H,4-7,13-16,21-22H2
InChIKeyZYORCNWOFSHWJC-UHFFFAOYSA-N
XLogP8.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile?
The IUPAC name of 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile (CID 123697482) is 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile.
What is the SMILES notation for 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile?
The canonical SMILES for 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2cccc(C3CC4OC5CCCCC5N5C6CCCCC6C(C3)C45)c2)c1.
What is the InChIKey of 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile?
The InChIKey is ZYORCNWOFSHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O/c38-23-24-17-28(25-9-2-1-3-10-25)20-29(18-24)26-11-8-12-27(19-26)30-21-32-31-13-4-5-14-33(31)39-34-15-6-7-16-35(34)40-36(22-30)37(32)39/h1-3,8-12,17-20,30-37H,4-7,13-16,21-22H2.
What are the key properties of 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile?
3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile has a molecular weight of 528.74 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-10-yl)phenyl]-5-phenylbenzonitrile is sourced from PubChem (CID 123697482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).