16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile

C23H17N3O2 — CID 11840800

IUPAC16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
SMILESN#Cc1c2c(c(=O)n3c4ccccc4n(CC(=O)c4ccccc4)c13)CCC2
InChIInChI=1S/C23H17N3O2/c24-13-18-16-9-6-10-17(16)23(28)26-20-12-5-4-11-19(20)25(22(18)26)14-21(27)15-7-2-1-3-8-15/h1-5,7-8,11-12H,6,9-10,14H2
InChIKeyMPCBNKVWAOWOPM-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.50
Rot. Bonds3

About 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile

16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile (PubChem CID 11840800) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile.

Molecular Properties

Compound Name16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
PubChem CID11840800
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
SMILESN#Cc1c2c(c(=O)n3c4ccccc4n(CC(=O)c4ccccc4)c13)CCC2
InChIInChI=1S/C23H17N3O2/c24-13-18-16-9-6-10-17(16)23(28)26-20-12-5-4-11-19(20)25(22(18)26)14-21(27)15-7-2-1-3-8-15/h1-5,7-8,11-12H,6,9-10,14H2
InChIKeyMPCBNKVWAOWOPM-UHFFFAOYSA-N
XLogP3.50
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The IUPAC name of 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile (CID 11840800) is 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile.
What is the SMILES notation for 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The canonical SMILES for 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile is N#Cc1c2c(c(=O)n3c4ccccc4n(CC(=O)c4ccccc4)c13)CCC2.
What is the InChIKey of 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The InChIKey is MPCBNKVWAOWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c24-13-18-16-9-6-10-17(16)23(28)26-20-12-5-4-11-19(20)25(22(18)26)14-21(27)15-7-2-1-3-8-15/h1-5,7-8,11-12H,6,9-10,14H2.
What are the key properties of 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile is sourced from PubChem (CID 11840800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).