4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile

C28H23N5O — CID 9498491

IUPAC4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(N2CCCCCC2)cc1C#N
InChIInChI=1S/C28H23N5O/c29-17-21-15-27(33-13-5-1-2-6-14-33)28(16-22(21)18-30)34-23-11-9-20(10-12-23)26-19-31-24-7-3-4-8-25(24)32-26/h3-4,7-12,15-16,19H,1-2,5-6,13-14H2
InChIKeyPAUMCLNXQUHMEY-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.21
Rot. Bonds4

About 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile

4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 9498491) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID9498491
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(N2CCCCCC2)cc1C#N
InChIInChI=1S/C28H23N5O/c29-17-21-15-27(33-13-5-1-2-6-14-33)28(16-22(21)18-30)34-23-11-9-20(10-12-23)26-19-31-24-7-3-4-8-25(24)32-26/h3-4,7-12,15-16,19H,1-2,5-6,13-14H2
InChIKeyPAUMCLNXQUHMEY-UHFFFAOYSA-N
XLogP6.21
TPSA85.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile (CID 9498491) is 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile is N#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(N2CCCCCC2)cc1C#N.
What is the InChIKey of 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is PAUMCLNXQUHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c29-17-21-15-27(33-13-5-1-2-6-14-33)28(16-22(21)18-30)34-23-11-9-20(10-12-23)26-19-31-24-7-3-4-8-25(24)32-26/h3-4,7-12,15-16,19H,1-2,5-6,13-14H2.
What are the key properties of 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile?
4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 445.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 9498491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).