16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C21H16N4 — CID 743374

IUPAC16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C21H16N4/c22-13-17-15-9-6-10-16(15)20(23-14-7-2-1-3-8-14)25-19-12-5-4-11-18(19)24-21(17)25/h1-5,7-8,11-12,23H,6,9-10H2
InChIKeyRBWAKOAIEBEJDV-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.59
Rot. Bonds2

About 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 743374) has the molecular formula C21H16N4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID743374
Molecular FormulaC21H16N4
Molecular Weight324.39 g/mol
Exact Mass324.14
IUPAC Name16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C21H16N4/c22-13-17-15-9-6-10-16(15)20(23-14-7-2-1-3-8-14)25-19-12-5-4-11-18(19)24-21(17)25/h1-5,7-8,11-12,23H,6,9-10H2
InChIKeyRBWAKOAIEBEJDV-UHFFFAOYSA-N
XLogP4.59
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 743374) is 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is RBWAKOAIEBEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4/c22-13-17-15-9-6-10-16(15)20(23-14-7-2-1-3-8-14)25-19-12-5-4-11-18(19)24-21(17)25/h1-5,7-8,11-12,23H,6,9-10H2.
What are the key properties of 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 324.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 743374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).