16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C22H11NO2 — CID 11759047

IUPAC16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESO=C1NC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54
InChIInChI=1S/C22H11NO2/c24-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(25)23-21)20(16)19(14)15/h1-10H,(H,23,24,25)
InChIKeyLBOJSACZVLWUHN-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.62
Rot. Bonds

About 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 11759047) has the molecular formula C22H11NO2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

Compound Name16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
PubChem CID11759047
Molecular FormulaC22H11NO2
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESO=C1NC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54
InChIInChI=1S/C22H11NO2/c24-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(25)23-21)20(16)19(14)15/h1-10H,(H,23,24,25)
InChIKeyLBOJSACZVLWUHN-UHFFFAOYSA-N
XLogP4.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The IUPAC name of 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 11759047) is 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.
What is the SMILES notation for 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The canonical SMILES for 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is O=C1NC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.
What is the InChIKey of 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The InChIKey is LBOJSACZVLWUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11NO2/c24-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(25)23-21)20(16)19(14)15/h1-10H,(H,23,24,25).
What are the key properties of 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 321.34 g/mol, XLogP of 4.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 11759047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).