4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile

C19H9N3O — CID 155815204

IUPAC4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile
SMILESN#Cc1ccc2c3cccc4[nH]c(=O)nc(c5cccc1c25)c43
InChIInChI=1S/C19H9N3O/c20-9-10-7-8-13-12-4-2-6-15-17(12)18(22-19(23)21-15)14-5-1-3-11(10)16(13)14/h1-8H,(H,21,22,23)
InChIKeyUCZQINHPMVMNGH-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.69
Rot. Bonds

About 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile

4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile (PubChem CID 155815204) has the molecular formula C19H9N3O and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile.

Molecular Properties

Compound Name4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile
PubChem CID155815204
Molecular FormulaC19H9N3O
Molecular Weight295.30 g/mol
Exact Mass295.07
IUPAC Name4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile
SMILESN#Cc1ccc2c3cccc4[nH]c(=O)nc(c5cccc1c25)c43
InChIInChI=1S/C19H9N3O/c20-9-10-7-8-13-12-4-2-6-15-17(12)18(22-19(23)21-15)14-5-1-3-11(10)16(13)14/h1-8H,(H,21,22,23)
InChIKeyUCZQINHPMVMNGH-UHFFFAOYSA-N
XLogP3.69
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile with MolForge

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Related Compounds

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3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile?
The IUPAC name of 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile (CID 155815204) is 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile.
What is the SMILES notation for 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile?
The canonical SMILES for 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile is N#Cc1ccc2c3cccc4[nH]c(=O)nc(c5cccc1c25)c43.
What is the InChIKey of 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile?
The InChIKey is UCZQINHPMVMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N3O/c20-9-10-7-8-13-12-4-2-6-15-17(12)18(22-19(23)21-15)14-5-1-3-11(10)16(13)14/h1-8H,(H,21,22,23).
What are the key properties of 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile?
4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile has a molecular weight of 295.30 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,6,8,10(20),11(19),12,14,16-nonaene-14-carbonitrile is sourced from PubChem (CID 155815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).