12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile

C22H21N3O3 — CID 162933097

IUPAC12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
SMILESN#CN1CCC23C(=O)CC4C(=CCOC5CC(=O)N(c6ccccc62)C3C54)C1
InChIInChI=1S/C22H21N3O3/c23-12-24-7-6-22-15-3-1-2-4-16(15)25-19(27)10-17-20(21(22)25)14(9-18(22)26)13(11-24)5-8-28-17/h1-5,14,17,20-21H,6-11H2
InChIKeyZGXJNURBYFRJSD-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.76
Rot. Bonds

About 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile

12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile (PubChem CID 162933097) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile.

Molecular Properties

Compound Name12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
PubChem CID162933097
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
SMILESN#CN1CCC23C(=O)CC4C(=CCOC5CC(=O)N(c6ccccc62)C3C54)C1
InChIInChI=1S/C22H21N3O3/c23-12-24-7-6-22-15-3-1-2-4-16(15)25-19(27)10-17-20(21(22)25)14(9-18(22)26)13(11-24)5-8-28-17/h1-5,14,17,20-21H,6-11H2
InChIKeyZGXJNURBYFRJSD-UHFFFAOYSA-N
XLogP1.76
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The IUPAC name of 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile (CID 162933097) is 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile.
What is the SMILES notation for 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The canonical SMILES for 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile is N#CN1CCC23C(=O)CC4C(=CCOC5CC(=O)N(c6ccccc62)C3C54)C1.
What is the InChIKey of 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The InChIKey is ZGXJNURBYFRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-12-24-7-6-22-15-3-1-2-4-16(15)25-19(27)10-17-20(21(22)25)14(9-18(22)26)13(11-24)5-8-28-17/h1-5,14,17,20-21H,6-11H2.
What are the key properties of 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile is sourced from PubChem (CID 162933097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).