17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione

C22H13NO2 — CID 58855036

IUPAC17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
SMILESO=C1C(=O)C2c3cc4ccccc4cc3C1c1cc3c[nH]cc3cc12
InChIInChI=1S/C22H13NO2/c24-21-19-15-5-11-3-1-2-4-12(11)6-16(15)20(22(21)25)18-8-14-10-23-9-13(14)7-17(18)19/h1-10,19-20,23H
InChIKeyGLYOAAFFOKOCNV-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.05
Rot. Bonds

About 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione

17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione (PubChem CID 58855036) has the molecular formula C22H13NO2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione.

Molecular Properties

Compound Name17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
PubChem CID58855036
Molecular FormulaC22H13NO2
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
SMILESO=C1C(=O)C2c3cc4ccccc4cc3C1c1cc3c[nH]cc3cc12
InChIInChI=1S/C22H13NO2/c24-21-19-15-5-11-3-1-2-4-12(11)6-16(15)20(22(21)25)18-8-14-10-23-9-13(14)7-17(18)19/h1-10,19-20,23H
InChIKeyGLYOAAFFOKOCNV-UHFFFAOYSA-N
XLogP4.05
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione?
The IUPAC name of 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione (CID 58855036) is 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione.
What is the SMILES notation for 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione?
The canonical SMILES for 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione is O=C1C(=O)C2c3cc4ccccc4cc3C1c1cc3c[nH]cc3cc12.
What is the InChIKey of 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione?
The InChIKey is GLYOAAFFOKOCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2/c24-21-19-15-5-11-3-1-2-4-12(11)6-16(15)20(22(21)25)18-8-14-10-23-9-13(14)7-17(18)19/h1-10,19-20,23H.
What are the key properties of 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione?
17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione has a molecular weight of 323.35 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione is sourced from PubChem (CID 58855036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).