2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C22H16N2O2 — CID 10382611

IUPAC2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCOc1cccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)c1
InChIInChI=1S/C22H16N2O2/c1-26-17-6-2-4-14(10-17)16-11-20-21(24-13-16)9-8-18-15(12-23)5-3-7-19(18)22(20)25/h2-11,13,22,25H,1H3
InChIKeyOOKNCQPERDSPBW-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.19
Rot. Bonds2

About 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10382611) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10382611
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCOc1cccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)c1
InChIInChI=1S/C22H16N2O2/c1-26-17-6-2-4-14(10-17)16-11-20-21(24-13-16)9-8-18-15(12-23)5-3-7-19(18)22(20)25/h2-11,13,22,25H,1H3
InChIKeyOOKNCQPERDSPBW-UHFFFAOYSA-N
XLogP4.19
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10382611) is 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is COc1cccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)c1.
What is the InChIKey of 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is OOKNCQPERDSPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-26-17-6-2-4-14(10-17)16-11-20-21(24-13-16)9-8-18-15(12-23)5-3-7-19(18)22(20)25/h2-11,13,22,25H,1H3.
What are the key properties of 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-methoxyphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 10382611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).