5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione

C18H16N2O6 — CID 3007084

IUPAC5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione
SMILESO=C1C2CC3=COC=CC(O)C3N2C(=O)C2=CC3=COC=CC(O)C3N12
InChIInChI=1S/C18H16N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-5,7-8,12-16,21-22H,6H2
InChIKeyPQTZSHZLKLLGDV-UHFFFAOYSA-N
MW356.33 g/mol
LogP-0.36
Rot. Bonds

About 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione

5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione (PubChem CID 3007084) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione.

Molecular Properties

Compound Name5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione
PubChem CID3007084
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione
SMILESO=C1C2CC3=COC=CC(O)C3N2C(=O)C2=CC3=COC=CC(O)C3N12
InChIInChI=1S/C18H16N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-5,7-8,12-16,21-22H,6H2
InChIKeyPQTZSHZLKLLGDV-UHFFFAOYSA-N
XLogP-0.36
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione?
The IUPAC name of 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione (CID 3007084) is 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione.
What is the SMILES notation for 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione?
The canonical SMILES for 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione is O=C1C2CC3=COC=CC(O)C3N2C(=O)C2=CC3=COC=CC(O)C3N12.
What is the InChIKey of 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione?
The InChIKey is PQTZSHZLKLLGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-5,7-8,12-16,21-22H,6H2.
What are the key properties of 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione?
5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione has a molecular weight of 356.33 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-1(22),6,9,17,20-pentaene-2,13-dione is sourced from PubChem (CID 3007084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).