12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

C20H20N6O4 — CID 122447249

IUPAC12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
SMILESCn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C20H20N6O4/c1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28)
InChIKeyGKSLYGBWVIREPH-UHFFFAOYSA-N
MW408.42 g/mol
LogP0.79
Rot. Bonds

About 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (PubChem CID 122447249) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.

Molecular Properties

Compound Name12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
PubChem CID122447249
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
SMILESCn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C20H20N6O4/c1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28)
InChIKeyGKSLYGBWVIREPH-UHFFFAOYSA-N
XLogP0.79
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The IUPAC name of 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (CID 122447249) is 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.
What is the SMILES notation for 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The canonical SMILES for 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is Cn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The InChIKey is GKSLYGBWVIREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28).
What are the key properties of 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione has a molecular weight of 408.42 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is sourced from PubChem (CID 122447249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).