4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione

C20H18N2O2 — CID 4606762

IUPAC4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
SMILESO=C1NC(=O)c2c1cc1c3c2C2C=CCC2CN3CC2CC=CC12
InChIInChI=1S/C20H18N2O2/c23-19-15-7-14-12-5-1-3-10(12)8-22-9-11-4-2-6-13(11)16(18(14)22)17(15)20(24)21-19/h1-2,5-7,10-13H,3-4,8-9H2,(H,21,23,24)
InChIKeyKFMHJWSKBGGWHC-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.72
Rot. Bonds

About 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione

4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione (PubChem CID 4606762) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione.

Molecular Properties

Compound Name4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
PubChem CID4606762
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
SMILESO=C1NC(=O)c2c1cc1c3c2C2C=CCC2CN3CC2CC=CC12
InChIInChI=1S/C20H18N2O2/c23-19-15-7-14-12-5-1-3-10(12)8-22-9-11-4-2-6-13(11)16(18(14)22)17(15)20(24)21-19/h1-2,5-7,10-13H,3-4,8-9H2,(H,21,23,24)
InChIKeyKFMHJWSKBGGWHC-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione?
The IUPAC name of 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione (CID 4606762) is 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione.
What is the SMILES notation for 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione?
The canonical SMILES for 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione is O=C1NC(=O)c2c1cc1c3c2C2C=CCC2CN3CC2CC=CC12.
What is the InChIKey of 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione?
The InChIKey is KFMHJWSKBGGWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-19-15-7-14-12-5-1-3-10(12)8-22-9-11-4-2-6-13(11)16(18(14)22)17(15)20(24)21-19/h1-2,5-7,10-13H,3-4,8-9H2,(H,21,23,24).
What are the key properties of 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione?
4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione has a molecular weight of 318.38 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione is sourced from PubChem (CID 4606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).